(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid

C18H32O6 — CID 131839896

IUPAC(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid
SMILESCC[C@H]1O[C@@H]([C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m0/s1
InChIKeyLWIIWULNZCFOCA-HTGZZSSVSA-N
MW344.45 g/mol
LogP2.01
Rot. Bonds12

About (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid

(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid (PubChem CID 131839896) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid.

Molecular Properties

Compound Name(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid
PubChem CID131839896
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid
SMILESCC[C@H]1O[C@@H]([C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O)C[C@H]1O
InChIInChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m0/s1
InChIKeyLWIIWULNZCFOCA-HTGZZSSVSA-N
XLogP2.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid 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

8-[(2S,3S,5R)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812165
8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812146
8-[(2R,3S,5R)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812167
8-[(2R,3S,5S)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812166
(Z)-7-[(2R,3S,5S)-5-[(E,1S,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
CID 131840132
(Z)-7-[(2R,3S,5S)-5-[(E,1R,4R)-1,4-dihydroxynon-2-enyl]-3-hydroxyoxolan-2-yl]hept-5-enoic acid
CID 131840125
(E,5R,8R)-5,8-dihydroxy-8-[(2S,4S,5S)-4-hydroxy-5-[(Z)-oct-2-enyl]oxolan-2-yl]oct-6-enoic acid
CID 131840209
(4Z,7Z,10Z,13S,14E,16R)-16-[(2S,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-13,16-dihydroxyhexadeca-4,7,10,14-tetraenoic acid
CID 131841149
(E,4S,7S)-4,7-dihydroxy-7-[(2R,4S,5R)-4-hydroxy-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxolan-2-yl]hept-5-enoic acid
CID 131841345
(4Z,7Z,10Z,13S,14E,16R)-16-[(2R,4S,5S)-5-ethyl-4-hydroxyoxolan-2-yl]-13,16-dihydroxyhexadeca-4,7,10,14-tetraenoic acid
CID 131841148
(4Z,7Z,10Z,13R,14E,16R)-16-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-13,16-dihydroxyhexadeca-4,7,10,14-tetraenoic acid
CID 131841131
(E,4S,7S)-4,7-dihydroxy-7-[(2S,4R,5R)-4-hydroxy-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxolan-2-yl]hept-5-enoic acid
CID 131841344

Frequently Asked Questions

What is the IUPAC name of (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid?
The IUPAC name of (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid (CID 131839896) is (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid.
What is the SMILES notation for (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid?
The canonical SMILES for (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid is CC[C@H]1O[C@@H]([C@@H](O)/C=C/[C@@H](O)CCCCCCCC(=O)O)C[C@H]1O.
What is the InChIKey of (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid?
The InChIKey is LWIIWULNZCFOCA-HTGZZSSVSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-16-15(21)12-17(24-16)14(20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m0/s1.
What are the key properties of (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid?
(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid is sourced from PubChem (CID 131839896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).