[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate

C31H42O8 — CID 69306453

IUPAC[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIInChI=1S/C31H42O8/c1-3-5-7-9-11-13-29(35)37-22-18-27(38-30(36)14-12-10-8-6-4-2)23-20-26(34)31(39-28(23)19-22)21-15-16-24(32)25(33)17-21/h15-19,26,31-34H,3-14,20H2,1-2H3/t26-,31+/m0/s1
InChIKeyJINIFXNPIRIBKZ-SUYBVONHSA-N
MW542.67 g/mol
LogP6.67
Rot. Bonds15

About [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate

[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate (PubChem CID 69306453) has the molecular formula C31H42O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate.

Molecular Properties

Compound Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
PubChem CID69306453
Molecular FormulaC31H42O8
Molecular Weight542.67 g/mol
Exact Mass542.29
IUPAC Name[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIInChI=1S/C31H42O8/c1-3-5-7-9-11-13-29(35)37-22-18-27(38-30(36)14-12-10-8-6-4-2)23-20-26(34)31(39-28(23)19-22)21-15-16-24(32)25(33)17-21/h15-19,26,31-34H,3-14,20H2,1-2H3/t26-,31+/m0/s1
InChIKeyJINIFXNPIRIBKZ-SUYBVONHSA-N
XLogP6.67
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(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)-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
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol
CID 71260096
(2R)-2-[(3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]octanoic acid
CID 151399493
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
[(3R)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] tetradecanoate
CID 10345886
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate?
The IUPAC name of [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate (CID 69306453) is [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate.
What is the SMILES notation for [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate?
The canonical SMILES for [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate is CCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2.
What is the InChIKey of [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate?
The InChIKey is JINIFXNPIRIBKZ-SUYBVONHSA-N. The full InChI is InChI=1S/C31H42O8/c1-3-5-7-9-11-13-29(35)37-22-18-27(38-30(36)14-12-10-8-6-4-2)23-20-26(34)31(39-28(23)19-22)21-15-16-24(32)25(33)17-21/h15-19,26,31-34H,3-14,20H2,1-2H3/t26-,31+/m0/s1.
What are the key properties of [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate?
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate has a molecular weight of 542.67 g/mol, XLogP of 6.67, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate is sourced from PubChem (CID 69306453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).