methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate

C14H18O3 — CID 15806625

IUPACmethyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C14H18O3/c1-17-14(16)11-7-8-13(15)12(9-11)10-5-3-2-4-6-10/h2-6,11-13,15H,7-9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyLRWOHBTZIVZOBS-UPJWGTAASA-N
MW234.30 g/mol
LogP2.10
Rot. Bonds2

About methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate

methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate (PubChem CID 15806625) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
PubChem CID15806625
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C14H18O3/c1-17-14(16)11-7-8-13(15)12(9-11)10-5-3-2-4-6-10/h2-6,11-13,15H,7-9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyLRWOHBTZIVZOBS-UPJWGTAASA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate (CID 15806625) is methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@H](O)[C@@H](c2ccccc2)C1.
What is the InChIKey of methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate?
The InChIKey is LRWOHBTZIVZOBS-UPJWGTAASA-N. The full InChI is InChI=1S/C14H18O3/c1-17-14(16)11-7-8-13(15)12(9-11)10-5-3-2-4-6-10/h2-6,11-13,15H,7-9H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate?
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 15806625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).