(1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one

C15H24O3 — CID 170988920

IUPAC(1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1[C@]2(C)CCC(=O)C(C)(C)O
InChIInChI=1S/C15H24O3/c1-9-11-7-10(8-12(9)16)15(11,4)6-5-13(17)14(2,3)18/h9-11,18H,5-8H2,1-4H3/t9-,10+,11-,15+/m0/s1
InChIKeyPIESRDCPZLWFEN-BQVMBELUSA-N
MW252.35 g/mol
LogP2.36
Rot. Bonds4

About (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one

(1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 170988920) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one
PubChem CID170988920
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1[C@]2(C)CCC(=O)C(C)(C)O
InChIInChI=1S/C15H24O3/c1-9-11-7-10(8-12(9)16)15(11,4)6-5-13(17)14(2,3)18/h9-11,18H,5-8H2,1-4H3/t9-,10+,11-,15+/m0/s1
InChIKeyPIESRDCPZLWFEN-BQVMBELUSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one with MolForge

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Related Compounds

Oxypinocamphone
CID 112005
(4R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 11322384
(+)-3-Pinanecarboxylic acid
CID 535109
(3R,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 44559305
(1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 15601420
2-Hydroxypinocamphone, (1R,2R,5R)-(+)-
CID 6553882
(1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo(3.1.1)heptan-3-one
CID 11126668
6,6-Dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
CID 231979
Paeonilactinone
CID 10678694
(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
CID 131064366
Xylariterpenoid F
CID 139590231
Xylariterpenoid G
CID 139590232

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one (CID 170988920) is (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one is C[C@@H]1C(=O)C[C@H]2C[C@@H]1[C@]2(C)CCC(=O)C(C)(C)O.
What is the InChIKey of (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is PIESRDCPZLWFEN-BQVMBELUSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-11-7-10(8-12(9)16)15(11,4)6-5-13(17)14(2,3)18/h9-11,18H,5-8H2,1-4H3/t9-,10+,11-,15+/m0/s1.
What are the key properties of (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one?
(1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 252.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-6-(4-hydroxy-4-methyl-3-oxopentyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 170988920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).