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

C38H34O11 — CID 123267064

IUPAC8-[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
SMILESCCC1(c2ccc(O)cc2O)Oc2cc(O)ccc2C2CC(C)=CC(c3c(O)ccc(C4Oc5cc(O)ccc5C(O)C4=O)c3O)C2C1=O
InChIInChI=1S/C38H34O11/c1-3-38(26-10-6-18(39)14-28(26)43)37(47)31-24(21-7-4-20(41)16-30(21)49-38)12-17(2)13-25(31)32-27(42)11-9-23(33(32)44)36-35(46)34(45)22-8-5-19(40)15-29(22)48-36/h4-11,13-16,24-25,31,34,36,39-45H,3,12H2,1-2H3
InChIKeyKHIBZXYTEWZZEX-UHFFFAOYSA-N
MW666.68 g/mol
LogP5.76
Rot. Bonds4

About 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

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 (PubChem CID 123267064) has the molecular formula C38H34O11 and a molecular weight of 666.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID123267064
Molecular FormulaC38H34O11
Molecular Weight666.68 g/mol
Exact Mass666.21
IUPAC Name8-[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
SMILESCCC1(c2ccc(O)cc2O)Oc2cc(O)ccc2C2CC(C)=CC(c3c(O)ccc(C4Oc5cc(O)ccc5C(O)C4=O)c3O)C2C1=O
InChIInChI=1S/C38H34O11/c1-3-38(26-10-6-18(39)14-28(26)43)37(47)31-24(21-7-4-20(41)16-30(21)49-38)12-17(2)13-25(31)32-27(42)11-9-23(33(32)44)36-35(46)34(45)22-8-5-19(40)15-29(22)48-36/h4-11,13-16,24-25,31,34,36,39-45H,3,12H2,1-2H3
InChIKeyKHIBZXYTEWZZEX-UHFFFAOYSA-N
XLogP5.76
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 55.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
7,13-bis(2,4-dihydroxyphenyl)-3,17-dihydroxy-23-methyl-8,12,14-trioxahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-2(11),3,6,9,15(20),16,18,23-octaen-5-one
CID 76514548
(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione
CID 162973023
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
4-[(E)-2-[(1S,9R,13R,21R)-1-(2,4-dihydroxyphenyl)-17-hydroxy-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,10,14(19),15,17-heptaen-5-yl]ethenyl]benzene-1,3-diol
CID 162852382
(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 163186798
(1S,9S,13R,21R)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 154496129
(1S,9S,13S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 175776575
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(c2ccc(O)cc2O)Oc2cc(O)ccc2C2CC(C)=CC(c3c(O)ccc(C4Oc5cc(O)ccc5C(O)C4=O)c3O)C2C1=O.
What is the InChIKey of 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?
The InChIKey is KHIBZXYTEWZZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O11/c1-3-38(26-10-6-18(39)14-28(26)43)37(47)31-24(21-7-4-20(41)16-30(21)49-38)12-17(2)13-25(31)32-27(42)11-9-23(33(32)44)36-35(46)34(45)22-8-5-19(40)15-29(22)48-36/h4-11,13-16,24-25,31,34,36,39-45H,3,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 666.68 g/mol, XLogP of 5.76, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123267064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).