(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid

C30H32O9 — CID 170988940

IUPAC(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid
SMILESC/C(=C\CCC1=CCC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)OC1)COC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C30H32O9/c1-20(18-38-28(35)14-9-21-7-10-23(31)11-8-21)4-2-5-22-6-3-15-30(29(36)37,39-19-22)17-27(34)25-16-24(32)12-13-26(25)33/h4,6-14,16,31-33H,2-3,5,15,17-19H2,1H3,(H,36,37)/b14-9+,20-4+/t30-/m0/s1
InChIKeyLCSAMIGLSLPDEG-MEQYLWRISA-N
MW536.58 g/mol
LogP4.92
Rot. Bonds11

About (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid

(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid (PubChem CID 170988940) has the molecular formula C30H32O9 and a molecular weight of 536.58 g/mol. Its IUPAC name is (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid
PubChem CID170988940
Molecular FormulaC30H32O9
Molecular Weight536.58 g/mol
Exact Mass536.20
IUPAC Name(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid
SMILESC/C(=C\CCC1=CCC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)OC1)COC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C30H32O9/c1-20(18-38-28(35)14-9-21-7-10-23(31)11-8-21)4-2-5-22-6-3-15-30(29(36)37,39-19-22)17-27(34)25-16-24(32)12-13-26(25)33/h4,6-14,16,31-33H,2-3,5,15,17-19H2,1H3,(H,36,37)/b14-9+,20-4+/t30-/m0/s1
InChIKeyLCSAMIGLSLPDEG-MEQYLWRISA-N
XLogP4.92
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid?
The IUPAC name of (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid (CID 170988940) is (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid.
What is the SMILES notation for (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid?
The canonical SMILES for (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid is C/C(=C\CCC1=CCC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)OC1)COC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid?
The InChIKey is LCSAMIGLSLPDEG-MEQYLWRISA-N. The full InChI is InChI=1S/C30H32O9/c1-20(18-38-28(35)14-9-21-7-10-23(31)11-8-21)4-2-5-22-6-3-15-30(29(36)37,39-19-22)17-27(34)25-16-24(32)12-13-26(25)33/h4,6-14,16,31-33H,2-3,5,15,17-19H2,1H3,(H,36,37)/b14-9+,20-4+/t30-/m0/s1.
What are the key properties of (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid?
(7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid has a molecular weight of 536.58 g/mol, XLogP of 4.92, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3-[(E)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-methylpent-3-enyl]-5,6-dihydro-2H-oxepine-7-carboxylic acid is sourced from PubChem (CID 170988940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).