(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one

C20H28O3 — CID 10381062

IUPAC(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCC/C=C\C/C=C\C=C\C=C/[C@@H]1OC(=O)CCC/C=C\C[C@H]1O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h3-4,6-10,12-13,16,18-19,21H,2,5,11,14-15,17H2,1H3/b4-3-,7-6-,9-8+,12-10-,16-13-/t18-,19+/m1/s1
InChIKeyGIUSFFHCRWXSBV-BOBPYGOASA-N
MW316.44 g/mol
LogP4.41
Rot. Bonds6

About (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one

(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 10381062) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID10381062
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCC/C=C\C/C=C\C=C\C=C/[C@@H]1OC(=O)CCC/C=C\C[C@H]1O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h3-4,6-10,12-13,16,18-19,21H,2,5,11,14-15,17H2,1H3/b4-3-,7-6-,9-8+,12-10-,16-13-/t18-,19+/m1/s1
InChIKeyGIUSFFHCRWXSBV-BOBPYGOASA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one with MolForge

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Related Compounds

12-Hydroxyeicosapentaenoic acid
CID 10041593
15S-Hepe
CID 5283192
11R-Hepe
CID 5283188
(+/-)-9-hydroxy-5Z,7E,11Z,14Z,17Z-eicosapentaenoic acid
CID 16061129
(+/-)-11-hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid
CID 16061130
15-Hepe
CID 16061131
12-Hydroxyeicosapentaenoic acid, (12R)-
CID 5283190
12S-Hepe
CID 5283191
Epeleuton
CID 133082733
15-Hydroxyeicosapentaenoate
CID 53480357
(5Z,8Z,11Z,13E,15E,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid
CID 72204623
11-Hydroxyeicosatetraenoate glyceryl ester
CID 53481455

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 10381062) is (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one is CC/C=C\C/C=C\C=C\C=C/[C@@H]1OC(=O)CCC/C=C\C[C@H]1O.
What is the InChIKey of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is GIUSFFHCRWXSBV-BOBPYGOASA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h3-4,6-10,12-13,16,18-19,21H,2,5,11,14-15,17H2,1H3/b4-3-,7-6-,9-8+,12-10-,16-13-/t18-,19+/m1/s1.
What are the key properties of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 316.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 10381062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).