(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one

C11H18O2 — CID 88528296

IUPAC(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
SMILESC[C@H]1C(=O)O[C@@]1(C)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-8-10(12)13-11(8,2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t8-,11+/m0/s1
InChIKeyGLAKRRNZCZGMOZ-GZMMTYOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds1

About (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one

(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one (PubChem CID 88528296) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
PubChem CID88528296
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one
SMILESC[C@H]1C(=O)O[C@@]1(C)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-8-10(12)13-11(8,2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t8-,11+/m0/s1
InChIKeyGLAKRRNZCZGMOZ-GZMMTYOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(2aS,5aS,9aR)-3,4,5,5a,6,7,8,9-octahydro-2aH-naphtho[8a,1-b]oxet-2-one
CID 101413436
2-cyclopentyl-2-methyl-1,3-dioxane
CID 45098524
(1R,3S,6R,10R)-6,10-dimethyl-5,11-dioxatricyclo[4.3.2.03,10]undecan-4-one
CID 177482890
3,15-dimethyl-5,14,16-trioxapentacyclo[6.6.1.12,6.02,6.012,15]hexadecane-4,13-dione
CID 162852848
2-cyclohexyl-2,4,5-trimethyl-1,3-dioxolane
CID 12914106
(1R,4S)-1-cyclohexyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 156634552
3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
CID 102249108
CID 139211739
CID 139211739
(2R)-2-cyclohexyl-2-methyloxirane
CID 101039402
1,6a-dimethyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 67388384
(5S)-5-cyclohexyl-5-methylimidazolidine-2,4-dione
CID 6927018
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
The IUPAC name of (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one (CID 88528296) is (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one is C[C@H]1C(=O)O[C@@]1(C)C1CCCCC1.
What is the InChIKey of (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
The InChIKey is GLAKRRNZCZGMOZ-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-10(12)13-11(8,2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t8-,11+/m0/s1.
What are the key properties of (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one?
(3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclohexyl-3,4-dimethyloxetan-2-one is sourced from PubChem (CID 88528296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).