(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one

C31H28O8 — CID 162897641

IUPAC(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one
SMILESCOc1cc(O)ccc1[C@H]1c2c(c(OC)c(O)c3oc(=O)ccc23)[C@@H]2C=C(C)C[C@H](c3ccc(O)c(O)c3)[C@H]12
InChIInChI=1S/C31H28O8/c1-14-10-19(15-4-8-21(33)22(34)12-15)25-20(11-14)28-27(26(25)17-6-5-16(32)13-23(17)37-2)18-7-9-24(35)39-30(18)29(36)31(28)38-3/h4-9,11-13,19-20,25-26,32-34,36H,10H2,1-3H3/t19-,20-,25+,26-/m1/s1
InChIKeyVVNFKFOTGIYXOX-RORGBTKSSA-N
MW528.56 g/mol
LogP5.61
Rot. Bonds4

About (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one

(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one (PubChem CID 162897641) has the molecular formula C31H28O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one.

Molecular Properties

Compound Name(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one
PubChem CID162897641
Molecular FormulaC31H28O8
Molecular Weight528.56 g/mol
Exact Mass528.18
IUPAC Name(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one
SMILESCOc1cc(O)ccc1[C@H]1c2c(c(OC)c(O)c3oc(=O)ccc23)[C@@H]2C=C(C)C[C@H](c3ccc(O)c(O)c3)[C@H]12
InChIInChI=1S/C31H28O8/c1-14-10-19(15-4-8-21(33)22(34)12-15)25-20(11-14)28-27(26(25)17-6-5-16(32)13-23(17)37-2)18-7-9-24(35)39-30(18)29(36)31(28)38-3/h4-9,11-13,19-20,25-26,32-34,36H,10H2,1-3H3/t19-,20-,25+,26-/m1/s1
InChIKeyVVNFKFOTGIYXOX-RORGBTKSSA-N
XLogP5.61
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one with MolForge

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Related Compounds

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CID 162917895
(2R,3S,4R)-4-(2,4-dihydroxy-3-methoxyphenyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
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CID 144981183
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Frequently Asked Questions

What is the IUPAC name of (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one?
The IUPAC name of (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one (CID 162897641) is (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one.
What is the SMILES notation for (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one?
The canonical SMILES for (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one is COc1cc(O)ccc1[C@H]1c2c(c(OC)c(O)c3oc(=O)ccc23)[C@@H]2C=C(C)C[C@H](c3ccc(O)c(O)c3)[C@H]12.
What is the InChIKey of (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one?
The InChIKey is VVNFKFOTGIYXOX-RORGBTKSSA-N. The full InChI is InChI=1S/C31H28O8/c1-14-10-19(15-4-8-21(33)22(34)12-15)25-20(11-14)28-27(26(25)17-6-5-16(32)13-23(17)37-2)18-7-9-24(35)39-30(18)29(36)31(28)38-3/h4-9,11-13,19-20,25-26,32-34,36H,10H2,1-3H3/t19-,20-,25+,26-/m1/s1.
What are the key properties of (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one?
(6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one has a molecular weight of 528.56 g/mol, XLogP of 5.61, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6bS,10S,10aS,11R)-10-(3,4-dihydroxyphenyl)-5-hydroxy-11-(4-hydroxy-2-methoxyphenyl)-6-methoxy-8-methyl-9,10,10a,11-tetrahydro-6bH-indeno[2,1-f]chromen-3-one is sourced from PubChem (CID 162897641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).