methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate

C8H12O3 — CID 101004956

IUPACmethyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCO[C@H]21
InChIInChI=1S/C8H12O3/c1-10-8(9)6-5-3-2-4-11-7(5)6/h5-7H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyKMUUKEWOHVXKLO-DSYKOEDSSA-N
MW156.18 g/mol
LogP0.58
Rot. Bonds1

About methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate

methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 101004956) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID101004956
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCO[C@H]21
InChIInChI=1S/C8H12O3/c1-10-8(9)6-5-3-2-4-11-7(5)6/h5-7H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyKMUUKEWOHVXKLO-DSYKOEDSSA-N
XLogP0.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 69124990
cyanomethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 130618772
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (3R)-oxane-3-carboxylate
CID 86306897
methyl 2-(1,3-dioxan-2-yl)acetate
CID 59252297
methyl (1S,2R,6R)-2-methoxybicyclo[4.1.0]heptane-7-carboxylate
CID 44631208
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl (2S,5R)-5-hydroxyoxane-2-carboxylate
CID 67431822

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 101004956) is methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate is COC(=O)[C@H]1[C@H]2CCCO[C@H]21.
What is the InChIKey of methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is KMUUKEWOHVXKLO-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-8(9)6-5-3-2-4-11-7(5)6/h5-7H,2-4H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 101004956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).