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Rabaichromone

CAT: 0013-GTR19243083-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243083-02Size:50 mg
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Description
Rabaichromone is a naturally occurring small molecule compound for scientific research. It has been utilized in life sciences research, including in vitro studies investigating its biological activities.
CAS Number
126199-34-6
Smiles
O (C) C=1C (=C2C (=C (C) C1) C (=O) C=C (C[C@@H] (C) O) O2) [C@H]3[C@H] (OC (/C=C/C4=CC (O) =C (O) C=C4) =O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O3
Molecular Formula
C29H32O12
Molecular Weight
572.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has been reported in Aloe perfoliata and Aloe vera with data available.

CAS Number126199-34-6
PubChem CID14542263
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC29H32O12
Molecular Weight572.6
XLogP1.4
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity983
SMILES
CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)OC
InChI
InChI=1S/C29H32O12/c1-13-8-20(38-3)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)18(33)10-15/h4-8,10-11,14,21,25-26,28-33,36-37H,9,12H2,1-3H3/b7-5+/t14-,21-,25-,26+,28+,29-/m1/s1
InChIKey
DWFAOPWLORYRCM-IZZWGAOPSA-N
Chemical Structure
2D Structure
2D structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CAS: 126199-34-6
CID: 14542263
Formula: C29H32O12
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
XLogP31.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass572.18937645
Monoisotopic Mass572.18937645
Topological Polar Surface Area192 Ų
Heavy Atom Count41
Formal Charge0
Complexity983
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TN8519-01Rabaichromone

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