trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate

C18H26O3 — CID 138572011

IUPACtrans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)OCC(O)c1ccccc1
InChIInChI=1S/C18H26O3/c1-13-8-7-11-18(2,3)16(13)17(20)21-12-15(19)14-9-5-4-6-10-14/h4-6,9-10,13,15-16,19H,7-8,11-12H2,1-3H3/t13-,15?,16-/m0/s1
InChIKeyWUWOZIIMIPFSGI-VFDRBLODSA-N
MW290.40 g/mol
LogP3.73
Rot. Bonds4

About trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate

trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (PubChem CID 138572011) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
PubChem CID138572011
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nametrans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)OCC(O)c1ccccc1
InChIInChI=1S/C18H26O3/c1-13-8-7-11-18(2,3)16(13)17(20)21-12-15(19)14-9-5-4-6-10-14/h4-6,9-10,13,15-16,19H,7-8,11-12H2,1-3H3/t13-,15?,16-/m0/s1
InChIKeyWUWOZIIMIPFSGI-VFDRBLODSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
CID 138572158
trans-(1R,6S)-N-[(2S)-2-hydroxy-2-phenylethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 142560535
(1S)-N-(2-hydroxy-2-phenylethyl)-2,2,6-trimethylcyclohexane-1-carboxamide
CID 160693339
N-[2-(4-methoxyphenyl)-2-phenylethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 155140136
(2-hydroxy-2-phenylethyl) (2S)-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxylate
CID 145159361
(6S)-2,2,6-trimethyl-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 138571916
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
methyl 4-(2-hydroxy-2-phenylethoxy)cyclohexane-1-carboxylate
CID 114450819
N,2,2,6-tetramethylcyclohexane-1-carboxamide
CID 66694446
N-(1-cyano-2-methylcyclopentyl)-3-hydroxy-3-phenylpropanamide
CID 110028383
2-[(2,2-dimethylcyclohexyl)amino]-1-phenylethanol
CID 79828950
methyl 4-[[(1R,6S)-2,2,6-trimethylcyclohexanecarbonyl]amino]benzoate
CID 142560538

Frequently Asked Questions

What is the IUPAC name of trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (CID 138572011) is trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is C[C@H]1CCCC(C)(C)[C@@H]1C(=O)OCC(O)c1ccccc1.
What is the InChIKey of trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The InChIKey is WUWOZIIMIPFSGI-VFDRBLODSA-N. The full InChI is InChI=1S/C18H26O3/c1-13-8-7-11-18(2,3)16(13)17(20)21-12-15(19)14-9-5-4-6-10-14/h4-6,9-10,13,15-16,19H,7-8,11-12H2,1-3H3/t13-,15?,16-/m0/s1.
What are the key properties of trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate has a molecular weight of 290.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2-hydroxy-2-phenylethyl) (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 138572011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).