[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate

C12H20O2 — CID 3086252

IUPAC[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C[C@@H]1CC[C@H]2C
InChIInChI=1S/C12H20O2/c1-8-3-4-11-7-10(8)5-6-12(11)14-9(2)13/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1
InChIKeyITEANMPRYNDDDE-QTKMDUPCSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate

[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate (PubChem CID 3086252) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
PubChem CID3086252
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2C[C@@H]1CC[C@H]2C
InChIInChI=1S/C12H20O2/c1-8-3-4-11-7-10(8)5-6-12(11)14-9(2)13/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1
InChIKeyITEANMPRYNDDDE-QTKMDUPCSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R,4R,5R)-5-hydroxy-2-bicyclo[2.2.2]octanyl] acetate
CID 14900530
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2S,4R,5S)-5-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 10261524
[(1R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate
CID 102064475
[(1R,2R)-2-methylcyclohexyl] acetate
CID 12705473
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1S,2R,5S,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 163046380
(2-methoxycyclobutyl) acetate
CID 68941344
[(1S,4S)-4-fluoro-2-methylcyclopentyl] acetate
CID 126664181
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate?
The IUPAC name of [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate (CID 3086252) is [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate?
The canonical SMILES for [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate is CC(=O)O[C@H]1CC[C@H]2C[C@@H]1CC[C@H]2C.
What is the InChIKey of [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate?
The InChIKey is ITEANMPRYNDDDE-QTKMDUPCSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-3-4-11-7-10(8)5-6-12(11)14-9(2)13/h8,10-12H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1.
What are the key properties of [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate?
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate is sourced from PubChem (CID 3086252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).