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CAT: 0926-TAA41296-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TAA41296-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
18412-96-9
Smiles
COC1=C (C=C (C=C1) Cl) C (CC=C) O
Molecular Formula
C30H22O11
Molecular Weight
558.50 g/mol
Controlled
No

Chemical Information

(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one has been reported in Garcinia multiflora, Garcinia dulcis, and other organisms with data available.

CAS Number18412-96-9
PubChem CID176988
IUPAC Name(2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular FormulaC30H22O11
Molecular Weight558.5
XLogP4.2
Topological Polar Surface Area194
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Heavy Atom Count41
Formal Charge0
Complexity968
SMILES
C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O
InChI
InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22-,27-,29+/m0/s1
InChIKey
IMIXFUXOSFSXPC-DETITRACSA-N
Chemical Structure
2D Structure
2D structure of (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CAS: 18412-96-9
CID: 176988
Formula: C30H22O11
MW: 558.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.5
XLogP34.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Exact Mass558.11621151
Monoisotopic Mass558.11621151
Topological Polar Surface Area194 Ų
Heavy Atom Count41
Formal Charge0
Complexity968
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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