(1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

C10H14O3 — CID 163001192

IUPAC(1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CC(=O)[C@@]12C[C@@H]1COC2=O
InChIInChI=1S/C10H14O3/c1-6(2)3-8(11)10-4-7(10)5-13-9(10)12/h6-7H,3-5H2,1-2H3/t7-,10-/m1/s1
InChIKeyLCHBYUMMFJLPNF-GMSGAONNSA-N
MW182.22 g/mol
LogP1.16
Rot. Bonds3

About (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 163001192) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID163001192
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)CC(=O)[C@@]12C[C@@H]1COC2=O
InChIInChI=1S/C10H14O3/c1-6(2)3-8(11)10-4-7(10)5-13-9(10)12/h6-7H,3-5H2,1-2H3/t7-,10-/m1/s1
InChIKeyLCHBYUMMFJLPNF-GMSGAONNSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-(4-methylpentanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 139591555
1-propan-2-yl-3-oxabicyclo[3.1.0]hexan-2-one
CID 158344420
(1R,5R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15389012
(1R)-1-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 67594160
(1S,5R)-1-trimethylsilyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102139775
3-(3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 10352137
4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
CID 137402187
1-(1-bicyclo[2.2.2]octanyl)-3-methylbutan-1-one
CID 159589703
3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
CID 10953524
(5S)-5-(3-methylbutanoyl)oxolan-2-one
CID 157301078
(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 146281487
(4S)-3-(2-bromopropanoyl)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 139669339

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 163001192) is (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)CC(=O)[C@@]12C[C@@H]1COC2=O.
What is the InChIKey of (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is LCHBYUMMFJLPNF-GMSGAONNSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)3-8(11)10-4-7(10)5-13-9(10)12/h6-7H,3-5H2,1-2H3/t7-,10-/m1/s1.
What are the key properties of (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(3-methylbutanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 163001192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).