[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate

C15H24O3 — CID 10422340

IUPAC[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C15H24O3/c1-14(2,3)13(17)18-8-9-6-12(16)11-7-10(9)15(11,4)5/h6,10-12,16H,7-8H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyGBMWZXYSDJCJFG-GRYCIOLGSA-N
MW252.35 g/mol
LogP2.54
Rot. Bonds2

About [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate

[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate (PubChem CID 10422340) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
PubChem CID10422340
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C15H24O3/c1-14(2,3)13(17)18-8-9-6-12(16)11-7-10(9)15(11,4)5/h6,10-12,16H,7-8H2,1-5H3/t10-,11+,12-/m1/s1
InChIKeyGBMWZXYSDJCJFG-GRYCIOLGSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate (CID 10422340) is [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate?
The InChIKey is GBMWZXYSDJCJFG-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2,3)13(17)18-8-9-6-12(16)11-7-10(9)15(11,4)5/h6,10-12,16H,7-8H2,1-5H3/t10-,11+,12-/m1/s1.
What are the key properties of [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate?
[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate has a molecular weight of 252.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10422340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).