[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate

C11H16O3 — CID 58065048

IUPAC[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate
SMILESCC(=O)OC1=CC(O)C2C[C@H]1C2(C)C
InChIInChI=1S/C11H16O3/c1-6(12)14-10-5-9(13)7-4-8(10)11(7,2)3/h5,7-9,13H,4H2,1-3H3/t7?,8-,9?/m1/s1
InChIKeyFUIWDXXAQPMGLF-QJAFJHJLSA-N
MW196.25 g/mol
LogP1.47
Rot. Bonds1

About [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate

[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate (PubChem CID 58065048) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate.

Molecular Properties

Compound Name[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate
PubChem CID58065048
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate
SMILESCC(=O)OC1=CC(O)C2C[C@H]1C2(C)C
InChIInChI=1S/C11H16O3/c1-6(12)14-10-5-9(13)7-4-8(10)11(7,2)3/h5,7-9,13H,4H2,1-3H3/t7?,8-,9?/m1/s1
InChIKeyFUIWDXXAQPMGLF-QJAFJHJLSA-N
XLogP1.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate?
The IUPAC name of [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate (CID 58065048) is [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate.
What is the SMILES notation for [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate?
The canonical SMILES for [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate is CC(=O)OC1=CC(O)C2C[C@H]1C2(C)C.
What is the InChIKey of [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate?
The InChIKey is FUIWDXXAQPMGLF-QJAFJHJLSA-N. The full InChI is InChI=1S/C11H16O3/c1-6(12)14-10-5-9(13)7-4-8(10)11(7,2)3/h5,7-9,13H,4H2,1-3H3/t7?,8-,9?/m1/s1.
What are the key properties of [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate?
[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate has a molecular weight of 196.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate is sourced from PubChem (CID 58065048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).