(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one

C25H48O3 — CID 155566481

IUPAC(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-21H2,1-2H3/t22-,23+,24+/m1/s1
InChIKeyUHXFUQMDLJEQAJ-SGNDLWITSA-N
MW396.66 g/mol
LogP7.34
Rot. Bonds19

About (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one

(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one (PubChem CID 155566481) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
PubChem CID155566481
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O
InChIInChI=1S/C25H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-21H2,1-2H3/t22-,23+,24+/m1/s1
InChIKeyUHXFUQMDLJEQAJ-SGNDLWITSA-N
XLogP7.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.34
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,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one (CID 155566481) is (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one is CCCCCCCCCCCCCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one?
The InChIKey is UHXFUQMDLJEQAJ-SGNDLWITSA-N. The full InChI is InChI=1S/C25H48O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h22-24,26H,3-21H2,1-2H3/t22-,23+,24+/m1/s1.
What are the key properties of (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one?
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one has a molecular weight of 396.66 g/mol, XLogP of 7.34, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one is sourced from PubChem (CID 155566481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).