methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate

C10H16O2 — CID 10986655

IUPACmethyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
SMILESCOC(=O)C[C@@H]1CCC[C@@H]2C[C@@H]21
InChIInChI=1S/C10H16O2/c1-12-10(11)6-8-4-2-3-7-5-9(7)8/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyTYFSBZMFEMBVIZ-VGMNWLOBSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate

methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate (PubChem CID 10986655) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
PubChem CID10986655
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate
SMILESCOC(=O)C[C@@H]1CCC[C@@H]2C[C@@H]21
InChIInChI=1S/C10H16O2/c1-12-10(11)6-8-4-2-3-7-5-9(7)8/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1
InChIKeyTYFSBZMFEMBVIZ-VGMNWLOBSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate (CID 10986655) is methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate is COC(=O)C[C@@H]1CCC[C@@H]2C[C@@H]21.
What is the InChIKey of methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate?
The InChIKey is TYFSBZMFEMBVIZ-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H16O2/c1-12-10(11)6-8-4-2-3-7-5-9(7)8/h7-9H,2-6H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate?
methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R)-2-bicyclo[4.1.0]heptanyl]acetate is sourced from PubChem (CID 10986655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).