(4S,5R)-4-hydroxy-5-octyloxolan-2-one

C12H22O3 — CID 169441103

IUPAC(4S,5R)-4-hydroxy-5-octyloxolan-2-one
SMILESCCCCCCCC[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyQVALYWZFFZELKP-WDEREUQCSA-N
MW214.30 g/mol
LogP2.41
Rot. Bonds7

About (4S,5R)-4-hydroxy-5-octyloxolan-2-one

(4S,5R)-4-hydroxy-5-octyloxolan-2-one (PubChem CID 169441103) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-5-octyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-hydroxy-5-octyloxolan-2-one
PubChem CID169441103
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4S,5R)-4-hydroxy-5-octyloxolan-2-one
SMILESCCCCCCCC[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyQVALYWZFFZELKP-WDEREUQCSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.41
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 (4S,5R)-4-hydroxy-5-octyloxolan-2-one?
The IUPAC name of (4S,5R)-4-hydroxy-5-octyloxolan-2-one (CID 169441103) is (4S,5R)-4-hydroxy-5-octyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-5-octyloxolan-2-one?
The canonical SMILES for (4S,5R)-4-hydroxy-5-octyloxolan-2-one is CCCCCCCC[C@H]1OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5R)-4-hydroxy-5-octyloxolan-2-one?
The InChIKey is QVALYWZFFZELKP-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-11-10(13)9-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-5-octyloxolan-2-one?
(4S,5R)-4-hydroxy-5-octyloxolan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-5-octyloxolan-2-one is sourced from PubChem (CID 169441103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).