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Isolappaol A

CAT: 0926-GFA40096-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-GFA40096-02Size:50 mg
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CAS Number
131400-96-9
Smiles
COC1=CC (=CC2=C1OC (C2CO) C3=CC (=C (C=C3) O) OC) CC4C (COC4=O) CC5=CC (=C (C=C5) O) OC
Molecular Formula
C30H32O9
Molecular Weight
536.6 g/mol
Controlled
No

Chemical Information

Isolappaol A

Isolappaol A has been reported in Arctium minus and Arctium lappa with data available.

CAS Number131400-96-9
PubChem CID162368347
IUPAC Name(3R,4R)-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Molecular FormulaC30H32O9
Molecular Weight536.6
XLogP3.9
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity809
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@@H]4[C@H](COC4=O)CC5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1
InChIKey
YMWGUENGTNUIRA-OUZJQUPYSA-N
Chemical Structure
2D Structure
2D structure of Isolappaol A
CAS: 131400-96-9
CID: 162368347
Formula: C30H32O9
MW: 536.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass536.20463259
Monoisotopic Mass536.20463259
Topological Polar Surface Area124 Ų
Heavy Atom Count39
Formal Charge0
Complexity809
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
380542Isolappaol A
TN6462Isolappaol C

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