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

C9H14O3 — CID 134988912

IUPACmethyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC[C@@H]2O[C@H]12
InChIInChI=1S/C9H14O3/c1-11-8(10)5-6-3-2-4-7-9(6)12-7/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyMUKHSWUUZVOJFU-ACLDMZEESA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds2

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

methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 134988912) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID134988912
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC[C@@H]2O[C@H]12
InChIInChI=1S/C9H14O3/c1-11-8(10)5-6-3-2-4-7-9(6)12-7/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyMUKHSWUUZVOJFU-ACLDMZEESA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 134988912) is methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is COC(=O)C[C@@H]1CCC[C@@H]2O[C@H]12.
What is the InChIKey of methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is MUKHSWUUZVOJFU-ACLDMZEESA-N. The full InChI is InChI=1S/C9H14O3/c1-11-8(10)5-6-3-2-4-7-9(6)12-7/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]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 methyl 2-[(1R,2S,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 134988912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).