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

C9H14O3 — CID 134918103

IUPACmethyl 2-[(1S,2S,6R)-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-OOZYFLPDSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds2

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

methyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 134918103) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID134918103
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-[(1S,2S,6R)-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-OOZYFLPDSA-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'}

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

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Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CID 12770164
Bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
CID 202332
Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Didecyl 4,5-epoxycyclohexane-1,2-dicarboxylate
CID 121494068
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
(1aS,2aR,5aS,6aR)-3,3-dimethyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-5-one
CID 53342411
(1aS,2aR,5aS,6aR)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
CID 76315040
(1aR,2aS,5aR,6aS)-2,2a,5,5a,6,6a-hexahydro-1aH-oxireno[2,3-f][2]benzofuran-3-one
CID 76318694
7-Oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 12625626
4-Methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 18188382
Methyl 3,4-epoxy-4-methylcyclohexanecarboxylate
CID 21251770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 134918103) is methyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R)-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-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is MUKHSWUUZVOJFU-OOZYFLPDSA-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-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
methyl 2-[(1S,2S,6R)-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-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 134918103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).