2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid

C27H44O6 — CID 54153804

IUPAC2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
SMILESCCCCCCCCCC(O)C[C@@H]1C[C@@H](O)CC(C)=CCC=CCC(CC(=O)O)=CC(=O)O1
InChIInChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/t23?,24-,25+/m0/s1
InChIKeyOJPUZRWFAWDJHP-NCPLZGKYSA-N
MW464.64 g/mol
LogP5.63
Rot. Bonds12

About 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid

2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid (PubChem CID 54153804) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
PubChem CID54153804
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
SMILESCCCCCCCCCC(O)C[C@@H]1C[C@@H](O)CC(C)=CCC=CCC(CC(=O)O)=CC(=O)O1
InChIInChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/t23?,24-,25+/m0/s1
InChIKeyOJPUZRWFAWDJHP-NCPLZGKYSA-N
XLogP5.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,6Z,9Z,12R,14S)-12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 6444215
2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 162943045
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
2-[(1R,13S,15S)-15-hydroxy-11-methyl-15-(3-methyl-5-phenylpent-3-enyl)-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,7,10-trien-5-yl]acetic acid
CID 162983600
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
CID 157213334
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
(2R)-4-methyl-2-pentyl-2,3-dihydropyran-6-one
CID 129405234
7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 134842825
4-hydroxyhexadecanoic acid
CID 5282904

Frequently Asked Questions

What is the IUPAC name of 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
The IUPAC name of 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid (CID 54153804) is 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid.
What is the SMILES notation for 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
The canonical SMILES for 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid is CCCCCCCCCC(O)C[C@@H]1C[C@@H](O)CC(C)=CCC=CCC(CC(=O)O)=CC(=O)O1.
What is the InChIKey of 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
The InChIKey is OJPUZRWFAWDJHP-NCPLZGKYSA-N. The full InChI is InChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/t23?,24-,25+/m0/s1.
What are the key properties of 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid?
2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid has a molecular weight of 464.64 g/mol, XLogP of 5.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid is sourced from PubChem (CID 54153804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).