(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one

C23H42O4 — CID 10068502

IUPAC(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
SMILESCCC/C=C/CCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h5-6,20-21,24-25H,3-4,7-19H2,1-2H3/b6-5+/t20-,21-,23+/m0/s1
InChIKeyMUZOSRHMQKTZQO-UEQUIOQDSA-N
MW382.59 g/mol
LogP5.31
Rot. Bonds16

About (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one

(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one (PubChem CID 10068502) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
PubChem CID10068502
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one
SMILESCCC/C=C/CCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O
InChIInChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h5-6,20-21,24-25H,3-4,7-19H2,1-2H3/b6-5+/t20-,21-,23+/m0/s1
InChIKeyMUZOSRHMQKTZQO-UEQUIOQDSA-N
XLogP5.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.31
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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Debilisone F
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
The IUPAC name of (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one (CID 10068502) is (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
The canonical SMILES for (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one is CCC/C=C/CCCCCCCCCCCC[C@@]1(C)OC(=O)[C@@H](CO)[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
The InChIKey is MUZOSRHMQKTZQO-UEQUIOQDSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)21(25)20(19-24)22(26)27-23/h5-6,20-21,24-25H,3-4,7-19H2,1-2H3/b6-5+/t20-,21-,23+/m0/s1.
What are the key properties of (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one?
(3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one has a molecular weight of 382.59 g/mol, XLogP of 5.31, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(E)-heptadec-13-enyl]-4-hydroxy-3-(hydroxymethyl)-5-methyloxolan-2-one is sourced from PubChem (CID 10068502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).