(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C10H16O2 — CID 14979490

IUPAC(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCC[C@H]1[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C10H16O2/c1-3-4-5-7-8-6(2)12-10(11)9(7)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeySFYDWYDBEJJQBK-KDXUFGMBSA-N
MW168.24 g/mol
LogP1.98
Rot. Bonds3

About (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 14979490) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID14979490
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCCCC[C@H]1[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIInChI=1S/C10H16O2/c1-3-4-5-7-8-6(2)12-10(11)9(7)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeySFYDWYDBEJJQBK-KDXUFGMBSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-butyloxiran-2-one
CID 18762090
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
4-butyl-3-methyloxetan-2-one
CID 173294472
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58887285
(3S,4R)-3-methyl-4-pentyloxetan-2-one;(3S,4R)-4-methyl-3-pentyloxetan-2-one
CID 158137059
(1S,2R,5R,6S,7R)-5-butyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101131517
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
(3S)-3-butyloxetan-2-one
CID 11491937
[(2R,3R,4R)-4-butyl-2-methyl-5-oxooxolan-3-yl] 3-methylbutanoate
CID 10801075
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
(3R,4S,5S)-4-methyl-3,5-dipentyloxolan-2-one
CID 10752571
(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59146605

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 14979490) is (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CCCC[C@H]1[C@@H]2C(=O)O[C@@H](C)[C@H]12.
What is the InChIKey of (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is SFYDWYDBEJJQBK-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-7-8-6(2)12-10(11)9(7)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 14979490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).