[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

C9H14O3 — CID 15748112

IUPAC[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2(C)OC2C1
InChIInChI=1S/C9H14O3/c1-6(10)11-7-3-4-9(2)8(5-7)12-9/h7-8H,3-5H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyWWVFFIKXRPRGCW-UEJVZZJDSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 15748112) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID15748112
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCC2(C)OC2C1
InChIInChI=1S/C9H14O3/c1-6(10)11-7-3-4-9(2)8(5-7)12-9/h7-8H,3-5H2,1-2H3/t7-,8?,9?/m0/s1
InChIKeyWWVFFIKXRPRGCW-UEJVZZJDSA-N
XLogP1.26
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo(4.1.0)heptane-3-methanol, acetate
CID 156585
[(1S,3R,5S,6S)-5-fluoro-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 10535605
(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 15748111
[(3R)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 11332711
[(1S,6S)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10535150
(4-Ethyl-3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 21509438
(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 23443601
(4-Propyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 57428889
4-Heptoxy-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735511
(4,4-Dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl) acetate
CID 88008269
(4-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl) formate
CID 88843627
(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl acetate
CID 88913612

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The IUPAC name of [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 15748112) is [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.
What is the SMILES notation for [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The canonical SMILES for [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)O[C@H]1CCC2(C)OC2C1.
What is the InChIKey of [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The InChIKey is WWVFFIKXRPRGCW-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)11-7-3-4-9(2)8(5-7)12-9/h7-8H,3-5H2,1-2H3/t7-,8?,9?/m0/s1.
What are the key properties of [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 15748112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).