methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

C14H14O4 — CID 6943850

IUPACmethyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=CC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,8,11,13,16H,7H2,1H3/t11-,13+/m1/s1
InChIKeyXVVYPBPJKJPYSY-YPMHNXCESA-N
MW246.26 g/mol
LogP1.97
Rot. Bonds2

About methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate

methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (PubChem CID 6943850) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
PubChem CID6943850
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)=CC(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,8,11,13,16H,7H2,1H3/t11-,13+/m1/s1
InChIKeyXVVYPBPJKJPYSY-YPMHNXCESA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methylidene-6-oxo-4-phenylpiperidine-3-carboxylate
CID 4050196
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 792850
methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
methyl 6-cyclopenta-2,4-dien-1-yl-2-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
CID 4992448
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate
CID 7048834
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
ethyl 2-hydroxy-6-naphthalen-1-yl-4-oxocyclohex-2-ene-1-carboxylate
CID 10267389
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate (CID 6943850) is methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is COC(=O)[C@@H]1C(O)=CC(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
The InChIKey is XVVYPBPJKJPYSY-YPMHNXCESA-N. The full InChI is InChI=1S/C14H14O4/c1-18-14(17)13-11(7-10(15)8-12(13)16)9-5-3-2-4-6-9/h2-6,8,11,13,16H,7H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate?
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 6943850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).