[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate

C21H32O3 — CID 70992379

IUPAC[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate
SMILESCCC[C@H]([C@@H](C)CO)[C@@]1(C)CCC[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C21H32O3/c1-4-9-19(16(2)15-22)21(3)13-8-12-18(14-21)24-20(23)17-10-6-5-7-11-17/h5-7,10-11,16,18-19,22H,4,8-9,12-15H2,1-3H3/t16-,18-,19+,21-/m0/s1
InChIKeyKJRWISFDKKOXSD-ROPHOZQPSA-N
MW332.48 g/mol
LogP4.84
Rot. Bonds7

About [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate

[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate (PubChem CID 70992379) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate
PubChem CID70992379
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate
SMILESCCC[C@H]([C@@H](C)CO)[C@@]1(C)CCC[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C21H32O3/c1-4-9-19(16(2)15-22)21(3)13-8-12-18(14-21)24-20(23)17-10-6-5-7-11-17/h5-7,10-11,16,18-19,22H,4,8-9,12-15H2,1-3H3/t16-,18-,19+,21-/m0/s1
InChIKeyKJRWISFDKKOXSD-ROPHOZQPSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate with MolForge

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Related Compounds

(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
CID 54028398
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
butane;[(4R,6S)-2,2,6-trimethylpiperidin-4-yl] benzoate
CID 130476048
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate
CID 57223666
(4-oxocycloheptyl) benzoate
CID 24971560
[(2S)-pentan-2-yl] benzoate
CID 101019298
(4-methoxycyclohexyl) benzoate
CID 101493670
[(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 54405366
[(3S)-pyrrolidin-1-ium-3-yl] benzoate chloride
CID 11160510

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate?
The IUPAC name of [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate (CID 70992379) is [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate.
What is the SMILES notation for [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate?
The canonical SMILES for [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate is CCC[C@H]([C@@H](C)CO)[C@@]1(C)CCC[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate?
The InChIKey is KJRWISFDKKOXSD-ROPHOZQPSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-9-19(16(2)15-22)21(3)13-8-12-18(14-21)24-20(23)17-10-6-5-7-11-17/h5-7,10-11,16,18-19,22H,4,8-9,12-15H2,1-3H3/t16-,18-,19+,21-/m0/s1.
What are the key properties of [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate?
[(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate has a molecular weight of 332.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[(2R,3R)-1-hydroxy-2-methylhexan-3-yl]-3-methylcyclohexyl] benzoate is sourced from PubChem (CID 70992379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).