(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol

C17H32O5 — CID 157213334

IUPAC(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
SMILESCCCC[C@@H](O)C[C@@H]1CO1.CCCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C9H16O3.C8H16O2/c1-2-3-4-8-5-7(10)6-9(11)12-8;1-2-3-4-7(9)5-8-6-10-8/h7-8,10H,2-6H2,1H3;7-9H,2-6H2,1H3/t2*7-,8-/m11/s1
InChIKeyASDFPSROLFGEGQ-GJMKNTOUSA-N
MW316.44 g/mol
LogP2.57
Rot. Bonds8

About (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol

(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol (PubChem CID 157213334) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol.

Molecular Properties

Compound Name(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
PubChem CID157213334
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol
SMILESCCCC[C@@H](O)C[C@@H]1CO1.CCCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C9H16O3.C8H16O2/c1-2-3-4-8-5-7(10)6-9(11)12-8;1-2-3-4-7(9)5-8-6-10-8/h7-8,10H,2-6H2,1H3;7-9H,2-6H2,1H3/t2*7-,8-/m11/s1
InChIKeyASDFPSROLFGEGQ-GJMKNTOUSA-N
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
(4R)-4-hydroxy-6-[(3S)-3-methylpentyl]oxan-2-one
CID 67585850
6-ethyl-4-hydroxyoxan-2-one
CID 20679563
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
6-(7,10-dihydroxy-5,7-dimethylundecyl)-4-hydroxyoxan-2-one
CID 162920916
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
CID 162818844
(4R,6S)-6-(aminomethyl)-4-hydroxyoxan-2-one
CID 89253669
7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 134842825
(5R)-5-butyloxolan-2-one
CID 7057971
2-[6-decyl-4-(2-hydroxydodecyl)-2-oxooxan-3-yl]ethyl formate
CID 155629715
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol?
The IUPAC name of (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol (CID 157213334) is (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol.
What is the SMILES notation for (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol?
The canonical SMILES for (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol is CCCC[C@@H](O)C[C@@H]1CO1.CCCC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol?
The InChIKey is ASDFPSROLFGEGQ-GJMKNTOUSA-N. The full InChI is InChI=1S/C9H16O3.C8H16O2/c1-2-3-4-8-5-7(10)6-9(11)12-8;1-2-3-4-7(9)5-8-6-10-8/h7-8,10H,2-6H2,1H3;7-9H,2-6H2,1H3/t2*7-,8-/m11/s1.
What are the key properties of (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol?
(4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol has a molecular weight of 316.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-butyl-4-hydroxyoxan-2-one;(2R)-1-[(2R)-oxiran-2-yl]hexan-2-ol is sourced from PubChem (CID 157213334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).