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

C10H16O3 — CID 134941284

IUPACethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C10H16O3/c1-3-12-9(11)10(2)7-5-4-6-13-8(7)10/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyFGKJLGMDWOWPCV-WEDXCCLWSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds2

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

ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 134941284) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID134941284
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C10H16O3/c1-3-12-9(11)10(2)7-5-4-6-13-8(7)10/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1
InChIKeyFGKJLGMDWOWPCV-WEDXCCLWSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate with MolForge

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Related Compounds

Ethyl 2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 13065897
ethyl (1R,6R,7R)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 13065901
methyl (1S,6S,7S)-7-ethenyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101625415
ethyl (1R,6S,7S)-6-ethyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 10608022
ethyl (1R,6S,7S)-6-propyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 10751038
methyl 2-[(1S,4S,6S)-4-tert-butyl-7-oxabicyclo[4.1.0]heptan-1-yl]acetate
CID 21669477
Methyl 2-methyl-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 12586394
ethyl (1S,6S,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 39872294
(5,7,7-Trimethyl-2-oxooxepan-4-yl) 2,2-dimethylbutanoate
CID 59450441
ethyl (1R,6R)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 59905836
(3R,5S)-4-methoxy-3,5-dimethyl-6-[(2S)-2,3,3-trimethylbutyl]oxan-2-one
CID 59958293
Ethyl 2-(2-oxabicyclo[4.1.0]heptan-1-yl)acetate
CID 69841560

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate (CID 134941284) is ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@@]1(C)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is FGKJLGMDWOWPCV-WEDXCCLWSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-12-9(11)10(2)7-5-4-6-13-8(7)10/h7-8H,3-6H2,1-2H3/t7-,8+,10+/m1/s1.
What are the key properties of ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,7S)-7-methyl-2-oxabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 134941284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).