methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate

C15H16O4 — CID 10730042

IUPACmethyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@H]([C@H](O)c2ccccc2)CC1
InChIInChI=1S/C15H16O4/c1-19-15(18)11-7-8-12(13(16)9-11)14(17)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3/t12-,14-/m1/s1
InChIKeyQACHPUWRZWEHSM-TZMCWYRMSA-N
MW260.29 g/mol
LogP1.80
Rot. Bonds3

About methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate

methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate (PubChem CID 10730042) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate
PubChem CID10730042
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)[C@H]([C@H](O)c2ccccc2)CC1
InChIInChI=1S/C15H16O4/c1-19-15(18)11-7-8-12(13(16)9-11)14(17)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3/t12-,14-/m1/s1
InChIKeyQACHPUWRZWEHSM-TZMCWYRMSA-N
XLogP1.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate (CID 10730042) is methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)[C@H]([C@H](O)c2ccccc2)CC1.
What is the InChIKey of methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate?
The InChIKey is QACHPUWRZWEHSM-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H16O4/c1-19-15(18)11-7-8-12(13(16)9-11)14(17)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3/t12-,14-/m1/s1.
What are the key properties of methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate?
methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(S)-hydroxy(phenyl)methyl]-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 10730042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).