[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate

C9H14O3 — CID 10559064

IUPAC[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC[C@H]2O[C@@H]12
InChIInChI=1S/C9H14O3/c1-6(10)11-5-7-3-2-4-8-9(7)12-8/h7-9H,2-5H2,1H3/t7?,8-,9+/m1/s1
InChIKeyZILDQUJAVIOVTK-ASODMVGOSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds2

About [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate

[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate (PubChem CID 10559064) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate
PubChem CID10559064
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate
SMILESCC(=O)OCC1CCC[C@H]2O[C@@H]12
InChIInChI=1S/C9H14O3/c1-6(10)11-5-7-3-2-4-8-9(7)12-8/h7-9H,2-5H2,1H3/t7?,8-,9+/m1/s1
InChIKeyZILDQUJAVIOVTK-ASODMVGOSA-N
XLogP1.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
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
Methyl 7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 59051380
(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
7-Oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylpropanoate
CID 59735527
CID 59934490
CID 59934490
(6-Methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl acetate
CID 88913612
7-Oxabicyclo[4.1.0]heptan-3-ylmethyl propanoate
CID 89362577
7-Oxabicyclo[4.1.0]heptan-2-ylmethyl 2,2-dimethylbutanoate
CID 131972310
(5-Ethyl-7-oxabicyclo[4.1.0]heptan-2-yl)methyl 2,2-dimethylbutanoate
CID 131972313
7-Oxabicyclo[4.1.0]heptan-2-ylmethyl 2-methylbutanoate
CID 131972315
2-(2-Methylbutoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 131972319

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
The IUPAC name of [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate (CID 10559064) is [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate.
What is the SMILES notation for [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
The canonical SMILES for [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate is CC(=O)OCC1CCC[C@H]2O[C@@H]12.
What is the InChIKey of [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
The InChIKey is ZILDQUJAVIOVTK-ASODMVGOSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)11-5-7-3-2-4-8-9(7)12-8/h7-9H,2-5H2,1H3/t7?,8-,9+/m1/s1.
What are the key properties of [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate?
[(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate has a molecular weight of 170.21 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]methyl acetate is sourced from PubChem (CID 10559064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).