methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate

C10H14O3 — CID 155819717

IUPACmethyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@H](C1)C[C@H]2O
InChIInChI=1S/C10H14O3/c1-13-10(12)8-3-6-2-7(5-8)9(11)4-6/h5-7,9,11H,2-4H2,1H3/t6-,7+,9-/m1/s1
InChIKeyITWKKBKLBAXSNI-BKPPORCPSA-N
MW182.22 g/mol
LogP0.88
Rot. Bonds1

About methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate

methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate (PubChem CID 155819717) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
PubChem CID155819717
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@H](C1)C[C@H]2O
InChIInChI=1S/C10H14O3/c1-13-10(12)8-3-6-2-7(5-8)9(11)4-6/h5-7,9,11H,2-4H2,1H3/t6-,7+,9-/m1/s1
InChIKeyITWKKBKLBAXSNI-BKPPORCPSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate?
The IUPAC name of methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate (CID 155819717) is methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate?
The canonical SMILES for methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate is COC(=O)C1=C[C@@H]2C[C@H](C1)C[C@H]2O.
What is the InChIKey of methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate?
The InChIKey is ITWKKBKLBAXSNI-BKPPORCPSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-10(12)8-3-6-2-7(5-8)9(11)4-6/h5-7,9,11H,2-4H2,1H3/t6-,7+,9-/m1/s1.
What are the key properties of methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate?
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate is sourced from PubChem (CID 155819717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).