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

C18H26O3 — CID 138572158

IUPACtrans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)OC[C@@H](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-IMJJTQAJSA-N
MW290.40 g/mol
LogP3.73
Rot. Bonds4

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

trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (PubChem CID 138572158) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
PubChem CID138572158
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Nametrans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate
SMILESC[C@H]1CCCC(C)(C)[C@@H]1C(=O)OC[C@@H](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-IMJJTQAJSA-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

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Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate (CID 138572158) is trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is C[C@H]1CCCC(C)(C)[C@@H]1C(=O)OC[C@@H](O)c1ccccc1.
What is the InChIKey of trans-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
The InChIKey is WUWOZIIMIPFSGI-IMJJTQAJSA-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-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate?
trans-[(2S)-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-[(2S)-2-hydroxy-2-phenylethyl] (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 138572158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).