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

C15H24O3 — CID 175822800

IUPAC[(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1=CC(O)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H24O3/c1-6-14(2,3)13(17)18-12-8-11(16)9-7-10(12)15(9,4)5/h8-11,16H,6-7H2,1-5H3/t9-,10+,11?/m1/s1
InChIKeyCOFBEMSYZVSKFC-JKIOLJMWSA-N
MW252.35 g/mol
LogP2.89
Rot. Bonds3

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

[(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate (PubChem CID 175822800) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate
PubChem CID175822800
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1=CC(O)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C15H24O3/c1-6-14(2,3)13(17)18-12-8-11(16)9-7-10(12)15(9,4)5/h8-11,16H,6-7H2,1-5H3/t9-,10+,11?/m1/s1
InChIKeyCOFBEMSYZVSKFC-JKIOLJMWSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

Acetic acid--(1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (1/1)
CID 71446850
[(1S,4R,5R)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
CID 10422340
O-tert-Butyl-carbonyl-4-hydroxy Myrtenol
CID 11288212
[(1S,5R)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 11806690
Pivalic acid (4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ylmethyl) ester
CID 15614377
Rel-((1S,5R)-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl pivalate
CID 15614378
(4-Acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate
CID 20333901
[(1R,5R)-4-Hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl 2,2-dimethylpropanoate
CID 45358718
[(1S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] acetate
CID 58065048
[(1R,5S)-4-acetyloxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
CID 58648764
[(1R,4S,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2,2-dimethylpropanoate
CID 59984275
CID 59984293
CID 59984293

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate?
The IUPAC name of [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate (CID 175822800) is [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1=CC(O)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate?
The InChIKey is COFBEMSYZVSKFC-JKIOLJMWSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-14(2,3)13(17)18-12-8-11(16)9-7-10(12)15(9,4)5/h8-11,16H,6-7H2,1-5H3/t9-,10+,11?/m1/s1.
What are the key properties of [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate?
[(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate has a molecular weight of 252.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-4-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 175822800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).