(3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one

C21H38O3 — CID 11046037

IUPAC(3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)[C@@H](CCCCCCCCCCCCCCCC)[C@H]1O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h19-20,22H,2-17H2,1H3/t19-,20-/m0/s1
InChIKeyIQMPLVCUIKZODQ-PMACEKPBSA-N
MW338.53 g/mol
LogP5.91
Rot. Bonds15

About (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one

(3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one (PubChem CID 11046037) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one
PubChem CID11046037
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one
SMILESC=C1OC(=O)[C@@H](CCCCCCCCCCCCCCCC)[C@H]1O
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h19-20,22H,2-17H2,1H3/t19-,20-/m0/s1
InChIKeyIQMPLVCUIKZODQ-PMACEKPBSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one?
The IUPAC name of (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one (CID 11046037) is (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one.
What is the SMILES notation for (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one?
The canonical SMILES for (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one is C=C1OC(=O)[C@@H](CCCCCCCCCCCCCCCC)[C@H]1O.
What is the InChIKey of (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one?
The InChIKey is IQMPLVCUIKZODQ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h19-20,22H,2-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one?
(3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one has a molecular weight of 338.53 g/mol, XLogP of 5.91, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hexadecyl-4-hydroxy-5-methylideneoxolan-2-one is sourced from PubChem (CID 11046037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).