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

C9H14O3 — CID 10678728

IUPAC[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)OC1CCC[C@@]2(C)O[C@@H]12
InChIInChI=1S/C9H14O3/c1-6(10)11-7-4-3-5-9(2)8(7)12-9/h7-8H,3-5H2,1-2H3/t7?,8-,9+/m0/s1
InChIKeyBFNZEJHNDIDZPN-SXNZSPLWSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

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

[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (PubChem CID 10678728) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
PubChem CID10678728
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
SMILESCC(=O)OC1CCC[C@@]2(C)O[C@@H]12
InChIInChI=1S/C9H14O3/c1-6(10)11-7-4-3-5-9(2)8(7)12-9/h7-8H,3-5H2,1-2H3/t7?,8-,9+/m0/s1
InChIKeyBFNZEJHNDIDZPN-SXNZSPLWSA-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

[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
(1R,5R,6S)-1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 10877125
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1S,2S,4R,7R,9S,11R,12R)-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] acetate
CID 91895397
[(1R,4R,6R,8R,9S,10S,11S)-10-acetyloxy-6-formyl-1-methyl-9-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-8-yl] acetate
CID 11210845
[(2S,4R,5S,8S)-2,8-dimethyl-3-oxatetracyclo[5.3.3.01,7.02,4]tridecan-5-yl] acetate
CID 102483802
[(1S,2S)-2-fluorocyclohexyl] acetate
CID 45090703
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The IUPAC name of [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate (CID 10678728) is [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate.
What is the SMILES notation for [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The canonical SMILES for [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is CC(=O)OC1CCC[C@@]2(C)O[C@@H]12.
What is the InChIKey of [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
The InChIKey is BFNZEJHNDIDZPN-SXNZSPLWSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)11-7-4-3-5-9(2)8(7)12-9/h7-8H,3-5H2,1-2H3/t7?,8-,9+/m0/s1.
What are the key properties of [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate?
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-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 [(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate is sourced from PubChem (CID 10678728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).