[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate

C23H22O11 — CID 89055065

IUPAC[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate
SMILESCC1C(O)C=C(C(=O)OC2C(=O)c3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)CC1O
InChIInChI=1S/C23H22O11/c1-8-12(25)4-10(5-13(8)26)23(32)34-22-20(31)18-14(27)6-11(24)7-17(18)33-21(22)9-2-15(28)19(30)16(29)3-9/h2-4,6-8,12-13,21-22,24-30H,5H2,1H3
InChIKeyMGKHCNWAOZAVFV-UHFFFAOYSA-N
MW474.42 g/mol
LogP1.13
Rot. Bonds3

About [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate

[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate (PubChem CID 89055065) has the molecular formula C23H22O11 and a molecular weight of 474.42 g/mol. Its IUPAC name is [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate
PubChem CID89055065
Molecular FormulaC23H22O11
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate
SMILESCC1C(O)C=C(C(=O)OC2C(=O)c3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)CC1O
InChIInChI=1S/C23H22O11/c1-8-12(25)4-10(5-13(8)26)23(32)34-22-20(31)18-14(27)6-11(24)7-17(18)33-21(22)9-2-15(28)19(30)16(29)3-9/h2-4,6-8,12-13,21-22,24-30H,5H2,1H3
InChIKeyMGKHCNWAOZAVFV-UHFFFAOYSA-N
XLogP1.13
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500474.42
LogP ≤ 51.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate 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

[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 162987253
(2R,3R)-3-(2-ethylbutoxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 158720209
[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 14861264
[7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,4,5-trihydroxybenzoate
CID 162946467
5,7-dihydroxy-3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14794877
(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] 3,4-dihydroxy-5-methoxybenzoate
CID 162856959
2-(3,5-dihydroxy-4-methoxyphenyl)-3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 78119024
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 24870909
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 59089825
(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162894815
5,7-dihydroxy-3-methoxy-2-(2,3,4,5,6-pentamethylphenyl)-2,3-dihydrochromen-4-one
CID 22954416

Frequently Asked Questions

What is the IUPAC name of [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate?
The IUPAC name of [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate (CID 89055065) is [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate.
What is the SMILES notation for [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate?
The canonical SMILES for [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate is CC1C(O)C=C(C(=O)OC2C(=O)c3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)CC1O.
What is the InChIKey of [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate?
The InChIKey is MGKHCNWAOZAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O11/c1-8-12(25)4-10(5-13(8)26)23(32)34-22-20(31)18-14(27)6-11(24)7-17(18)33-21(22)9-2-15(28)19(30)16(29)3-9/h2-4,6-8,12-13,21-22,24-30H,5H2,1H3.
What are the key properties of [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate?
[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate has a molecular weight of 474.42 g/mol, XLogP of 1.13, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-3-yl] 3,5-dihydroxy-4-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 89055065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).