[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate

C17H24O3 — CID 10516612

IUPAC[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O3/c1-11(2)14-10-9-12(3)15(18)16(14)20-17(19)13-7-5-4-6-8-13/h4-8,11-12,14-16,18H,9-10H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyZYKYIZLGYMXOJA-BVUBDWEXSA-N
MW276.38 g/mol
LogP3.28
Rot. Bonds3

About [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate

[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate (PubChem CID 10516612) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
PubChem CID10516612
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O3/c1-11(2)14-10-9-12(3)15(18)16(14)20-17(19)13-7-5-4-6-8-13/h4-8,11-12,14-16,18H,9-10H2,1-3H3/t12-,14+,15-,16+/m1/s1
InChIKeyZYKYIZLGYMXOJA-BVUBDWEXSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate with MolForge

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Related Compounds

(3-benzoyloxy-5-methyl-7-propan-2-yl-2-bicyclo[2.2.2]octanyl) benzoate
CID 170939221
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
CID 100984152
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
CID 66620113
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
(9-benzoyloxy-3-methyl-8-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170673930
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate?
The IUPAC name of [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate (CID 10516612) is [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate is CC(C)[C@@H]1CC[C@@H](C)[C@@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate?
The InChIKey is ZYKYIZLGYMXOJA-BVUBDWEXSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(2)14-10-9-12(3)15(18)16(14)20-17(19)13-7-5-4-6-8-13/h4-8,11-12,14-16,18H,9-10H2,1-3H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate?
[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate is sourced from PubChem (CID 10516612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).