[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate

C29H40O7 — CID 10345886

IUPAC[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C29H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(33)35-25-19-21-15-17-23(31)27(34)29(21)36-28(25)20-14-16-22(30)24(32)18-20/h14-18,25,28,30-32,34H,2-13,19H2,1H3/t25-,28?/m1/s1
InChIKeyOMOLPMGUQYYINZ-RXVAYIKUSA-N
MW500.63 g/mol
LogP6.80
Rot. Bonds14

About [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate

[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate (PubChem CID 10345886) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate
PubChem CID10345886
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C29H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(33)35-25-19-21-15-17-23(31)27(34)29(21)36-28(25)20-14-16-22(30)24(32)18-20/h14-18,25,28,30-32,34H,2-13,19H2,1H3/t25-,28?/m1/s1
InChIKeyOMOLPMGUQYYINZ-RXVAYIKUSA-N
XLogP6.80
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate 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

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
CID 69306453
[(2R,3S)-2-(3,4-dihydroxyphenyl)-4-octanoyl-5,7-di(octanoyloxy)-3,4-dihydro-2H-chromen-3-yl] octanoate
CID 69308955
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
[(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] dodecanoate
CID 171119461
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(2S,3R)-2-(hydroxymethyl)-5-oxooxolan-3-yl] tetradecanoate
CID 11359830
(2,3-dihydroxyphenyl) octanoate
CID 174963851
[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] hexanoate
CID 162913708

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate?
The IUPAC name of [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate (CID 10345886) is [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate.
What is the SMILES notation for [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate?
The canonical SMILES for [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2OC1c1ccc(O)c(O)c1.
What is the InChIKey of [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate?
The InChIKey is OMOLPMGUQYYINZ-RXVAYIKUSA-N. The full InChI is InChI=1S/C29H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26(33)35-25-19-21-15-17-23(31)27(34)29(21)36-28(25)20-14-16-22(30)24(32)18-20/h14-18,25,28,30-32,34H,2-13,19H2,1H3/t25-,28?/m1/s1.
What are the key properties of [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate?
[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate has a molecular weight of 500.63 g/mol, XLogP of 6.80, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate is sourced from PubChem (CID 10345886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).