2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one

C40H36O10 — CID 123195526

IUPAC2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one
SMILESCC1=CC(c2ccc(O)c(C3Oc4cc(O)ccc4C(O)C3=O)c2)C(C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)C(c2ccc(O)cc2O)C1
InChIInChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,37,39,41-45,47H,15H2,1-3H3
InChIKeyOGUSKTMFPDVTIL-UHFFFAOYSA-N
MW676.72 g/mol
LogP6.85
Rot. Bonds5

About 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one

2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one (PubChem CID 123195526) has the molecular formula C40H36O10 and a molecular weight of 676.72 g/mol. Its IUPAC name is 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one.

Molecular Properties

Compound Name2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one
PubChem CID123195526
Molecular FormulaC40H36O10
Molecular Weight676.72 g/mol
Exact Mass676.23
IUPAC Name2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one
SMILESCC1=CC(c2ccc(O)c(C3Oc4cc(O)ccc4C(O)C3=O)c2)C(C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)C(c2ccc(O)cc2O)C1
InChIInChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,37,39,41-45,47H,15H2,1-3H3
InChIKeyOGUSKTMFPDVTIL-UHFFFAOYSA-N
XLogP6.85
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 56.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2-[5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
CID 163195108
8-[3-(4,7-dihydroxy-3-oxo-4H-chromen-2-yl)-2,6-dihydroxyphenyl]-6-(2,4-dihydroxyphenyl)-6-ethyl-3-hydroxy-10-methyl-7a,8,11,11a-tetrahydrobenzo[d][1]benzoxepin-7-one
CID 123267064
8-[(1S,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one;2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 160838410
2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 10008875
[2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone
CID 131832866
(2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 162891042
2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 23641096
(5aR,10aS)-2-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 15479639
2-[(6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 5321099
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
CID 154972574
[(1S,2S,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
CID 162915380
(7R,8R)-8-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 71473387

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one?
The IUPAC name of 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one (CID 123195526) is 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one.
What is the SMILES notation for 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one?
The canonical SMILES for 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one is CC1=CC(c2ccc(O)c(C3Oc4cc(O)ccc4C(O)C3=O)c2)C(C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)C(c2ccc(O)cc2O)C1.
What is the InChIKey of 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one?
The InChIKey is OGUSKTMFPDVTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,37,39,41-45,47H,15H2,1-3H3.
What are the key properties of 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one?
2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one has a molecular weight of 676.72 g/mol, XLogP of 6.85, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-4,7-dihydroxy-4H-chromen-3-one is sourced from PubChem (CID 123195526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).