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

C20H30O3 — CID 15755900

IUPAC(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCC/C=C/C=C/C=C\[C@@H]1OC(=O)CCC/C=C\C[C@H]1O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h6-10,12-13,16,18-19,21H,2-5,11,14-15,17H2,1H3/b7-6+,9-8+,12-10-,16-13-/t18-,19+/m1/s1
InChIKeyRZTWPOHZVRQFRZ-WPIGOCRBSA-N
MW318.46 g/mol
LogP4.64
Rot. Bonds7

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

(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 15755900) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID15755900
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCCCC/C=C/C=C/C=C\[C@@H]1OC(=O)CCC/C=C\C[C@H]1O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h6-10,12-13,16,18-19,21H,2-5,11,14-15,17H2,1H3/b7-6+,9-8+,12-10-,16-13-/t18-,19+/m1/s1
InChIKeyRZTWPOHZVRQFRZ-WPIGOCRBSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Epeleuton
CID 133082733
(5Z,8Z,11Z,13E,15E,18S)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid
CID 72204623
11-Hydroxyeicosatetraenoate glyceryl ester
CID 53481455
15-Hydroxy-icosa-5,8,11,13-tetraenoic acid 2,3-dihydroxy-propyl ester
CID 44347945
[(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 44347946
[(E)-oct-2-enyl] 2-hydroxybutanoate
CID 71450082
[(E)-oct-2-enyl] (2S)-2-hydroxybutanoate
CID 71457231
[(Z)-oct-2-enyl] 2-hydroxybutanoate
CID 71457232
12(R)-Hete(1-)
CID 51404095
12(S)-Hete(1-)
CID 51405082
(5Z,8Z,11Z,13E,15E,18R)-17,18-dihydroxyicosa-5,8,11,13,15-pentaenoic acid
CID 72204812
(3E,6S,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 71535163

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 15755900) is (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one is CCCCC/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,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is RZTWPOHZVRQFRZ-WPIGOCRBSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h6-10,12-13,16,18-19,21H,2-5,11,14-15,17H2,1H3/b7-6+,9-8+,12-10-,16-13-/t18-,19+/m1/s1.
What are the key properties of (2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 318.46 g/mol, XLogP of 4.64, 7 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,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 15755900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).