(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one

C32H46O2 — CID 129320439

IUPAC(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]1C(=O)O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1
InChIKeyPZCUTGRKZOCYKQ-LVGWDGPUSA-N
MW462.72 g/mol
LogP9.31
Rot. Bonds19

About (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one

(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one (PubChem CID 129320439) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one
PubChem CID129320439
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]1C(=O)O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1
InChIKeyPZCUTGRKZOCYKQ-LVGWDGPUSA-N
XLogP9.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one?
The IUPAC name of (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one (CID 129320439) is (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one.
What is the SMILES notation for (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one?
The canonical SMILES for (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]1C(=O)O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one?
The InChIKey is PZCUTGRKZOCYKQ-LVGWDGPUSA-N. The full InChI is InChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1.
What are the key properties of (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one?
(3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one has a molecular weight of 462.72 g/mol, XLogP of 9.31, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]-4-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxetan-2-one is sourced from PubChem (CID 129320439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).