(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one

C11H20O3 — CID 102399491

IUPAC(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
SMILESCCCCCCC[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C11H20O3/c1-2-3-4-5-6-7-10-9(12)8-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyGUPAFNKVCLRUGK-VHSXEESVSA-N
MW200.28 g/mol
LogP2.02
Rot. Bonds6

About (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one

(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one (PubChem CID 102399491) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
PubChem CID102399491
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
SMILESCCCCCCC[C@H]1OC(=O)C[C@@H]1O
InChIInChI=1S/C11H20O3/c1-2-3-4-5-6-7-10-9(12)8-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyGUPAFNKVCLRUGK-VHSXEESVSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.02
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)-5-heptyl-4-hydroxyoxolan-2-one?
The IUPAC name of (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one (CID 102399491) is (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one.
What is the SMILES notation for (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one?
The canonical SMILES for (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one is CCCCCCC[C@H]1OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one?
The InChIKey is GUPAFNKVCLRUGK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-4-5-6-7-10-9(12)8-11(13)14-10/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one?
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-heptyl-4-hydroxyoxolan-2-one is sourced from PubChem (CID 102399491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).