(3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one

C25H38O3 — CID 46919582

IUPAC(3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one
SMILESCCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h5-6,23-24,26H,2-4,11-22H2,1H3/b6-5+/t23-,24-/m0/s1
InChIKeyBNUXTDGKOZEKSI-PESMWXFUSA-N
MW386.58 g/mol
LogP5.56
Rot. Bonds14

About (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one

(3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one (PubChem CID 46919582) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one
PubChem CID46919582
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one
SMILESCCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h5-6,23-24,26H,2-4,11-22H2,1H3/b6-5+/t23-,24-/m0/s1
InChIKeyBNUXTDGKOZEKSI-PESMWXFUSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one?
The IUPAC name of (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one (CID 46919582) is (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one.
What is the SMILES notation for (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one?
The canonical SMILES for (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one is CCCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one?
The InChIKey is BNUXTDGKOZEKSI-PESMWXFUSA-N. The full InChI is InChI=1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(22-26)28-25(23)27/h5-6,23-24,26H,2-4,11-22H2,1H3/b6-5+/t23-,24-/m0/s1.
What are the key properties of (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one?
(3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one has a molecular weight of 386.58 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(hydroxymethyl)-3-[(E)-icos-15-en-11,13-diynyl]oxolan-2-one is sourced from PubChem (CID 46919582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).