(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one

C21H38O4 — CID 102572140

IUPAC(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one
SMILESCCC/C=C/CCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h5-6,18-19,22-23H,3-4,7-17H2,1-2H3/b6-5+/t18-,19-,21+/m0/s1
InChIKeyMAPUWVOKJMDGSL-VDURDUQRSA-N
MW354.53 g/mol
LogP4.53
Rot. Bonds14

About (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one

(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one (PubChem CID 102572140) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one
PubChem CID102572140
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one
SMILESCCC/C=C/CCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h5-6,18-19,22-23H,3-4,7-17H2,1-2H3/b6-5+/t18-,19-,21+/m0/s1
InChIKeyMAPUWVOKJMDGSL-VDURDUQRSA-N
XLogP4.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one?
The IUPAC name of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one (CID 102572140) is (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one?
The canonical SMILES for (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one is CCC/C=C/CCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one?
The InChIKey is MAPUWVOKJMDGSL-VDURDUQRSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(2)19(23)18(17-22)20(24)25-21/h5-6,18-19,22-23H,3-4,7-17H2,1-2H3/b6-5+/t18-,19-,21+/m0/s1.
What are the key properties of (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one?
(3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one has a molecular weight of 354.53 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-5-[(E)-pentadec-11-enyl]oxolan-2-one is sourced from PubChem (CID 102572140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).