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

C10H16O3 — CID 134907548

IUPACmethyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)C1[C@H]2CCCC[C@@]12OC
InChIInChI=1S/C10H16O3/c1-12-9(11)8-7-5-3-4-6-10(7,8)13-2/h7-8H,3-6H2,1-2H3/t7-,8?,10+/m1/s1
InChIKeyVCBFHVMRPIFYIY-SHTILUHOSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds2

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

methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 134907548) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate
PubChem CID134907548
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate
SMILESCOC(=O)C1[C@H]2CCCC[C@@]12OC
InChIInChI=1S/C10H16O3/c1-12-9(11)8-7-5-3-4-6-10(7,8)13-2/h7-8H,3-6H2,1-2H3/t7-,8?,10+/m1/s1
InChIKeyVCBFHVMRPIFYIY-SHTILUHOSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate (CID 134907548) is methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate is COC(=O)C1[C@H]2CCCC[C@@]12OC.
What is the InChIKey of methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is VCBFHVMRPIFYIY-SHTILUHOSA-N. The full InChI is InChI=1S/C10H16O3/c1-12-9(11)8-7-5-3-4-6-10(7,8)13-2/h7-8H,3-6H2,1-2H3/t7-,8?,10+/m1/s1.
What are the key properties of methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate?
methyl (1S,6R)-1-methoxybicyclo[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 methyl (1S,6R)-1-methoxybicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 134907548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).