(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol

C16H24O2 — CID 101134150

IUPAC(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol
SMILESCC(C)(C)[C@@H]1CC[C@](O)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C16H24O2/c1-15(2,3)13-9-10-16(18,14(17)11-13)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyIRXRAJHRWGDOTL-YCPHGPKFSA-N
MW248.37 g/mol
LogP3.08
Rot. Bonds1

About (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol

(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol (PubChem CID 101134150) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol
PubChem CID101134150
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol
SMILESCC(C)(C)[C@@H]1CC[C@](O)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C16H24O2/c1-15(2,3)13-9-10-16(18,14(17)11-13)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3/t13-,14+,16+/m1/s1
InChIKeyIRXRAJHRWGDOTL-YCPHGPKFSA-N
XLogP3.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(1R,2R,4R)-4-tert-butyl-1,2-dihydroxycyclohexyl]phenyl]acetic acid
CID 141269945
4-tert-butyl-2-methoxy-1-phenylcyclohexan-1-ol
CID 53463289
(1S,2R,4R)-2,4-dimethyl-1-phenylcyclohexan-1-ol
CID 124508976
2-(4-tert-butyl-1-phenylcyclohexyl)propanedioic acid
CID 23252765
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
(1S,2S,15S)-2-phenylbicyclo[13.1.0]hexadecan-2-ol
CID 10567298
(1S,2S,12S)-2-phenylbicyclo[10.1.0]tridecan-2-ol
CID 10564133
2-phenylbicyclo[2.2.1]heptane-2,5-diol
CID 59556115
4-[(1S,2R)-1-hydroxy-2-phenylcyclobutyl]benzoic acid
CID 101243575
4-tert-butyl-2-phenoxycyclohexan-1-ol
CID 13083812

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol?
The IUPAC name of (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol (CID 101134150) is (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol is CC(C)(C)[C@@H]1CC[C@](O)(c2ccccc2)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol?
The InChIKey is IRXRAJHRWGDOTL-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2,3)13-9-10-16(18,14(17)11-13)12-7-5-4-6-8-12/h4-8,13-14,17-18H,9-11H2,1-3H3/t13-,14+,16+/m1/s1.
What are the key properties of (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol?
(1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol has a molecular weight of 248.37 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-tert-butyl-1-phenylcyclohexane-1,2-diol is sourced from PubChem (CID 101134150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).