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

C8H12O3 — CID 12993501

IUPACmethyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]2O[C@H]21
InChIInChI=1S/C8H12O3/c1-10-8(9)5-3-2-4-6-7(5)11-6/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyPVEVXALXQSTWLQ-QYNIQEEDSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds1

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

methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 12993501) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID12993501
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]2O[C@H]21
InChIInChI=1S/C8H12O3/c1-10-8(9)5-3-2-4-6-7(5)11-6/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyPVEVXALXQSTWLQ-QYNIQEEDSA-N
XLogP0.73
TPSA38.83 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 ≤ 50.73
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

dimethyl 9-oxabicyclo[6.1.0]nonane-3,4-dicarboxylate
CID 163859276
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 11355719
trans-dimethyl (1S,3S)-2-hydroxycyclohexane-1,3-dicarboxylate
CID 6932414
methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 142730376
trans-methyl (1R,2R)-2-acetylcyclopentane-1-carboxylate
CID 131114083
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
methyl 2-bromocyclopentane-1-carboxylate
CID 165357827
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl (1S,2S,4R,5S,6R)-5,6-dihydroxy-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130991391
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
methyl 2-(dimethylamino)cyclohexane-1-carboxylate
CID 130193597

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate (CID 12993501) is methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate is COC(=O)[C@@H]1CCC[C@H]2O[C@H]21.
What is the InChIKey of methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is PVEVXALXQSTWLQ-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H12O3/c1-10-8(9)5-3-2-4-6-7(5)11-6/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate?
methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R)-7-oxabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 12993501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).