methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate

C15H16O4 — CID 11054395

IUPACmethyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate
SMILESCOC(=O)[C@@](O)(c1ccccc1)[C@@H]1CCC=CC1=O
InChIInChI=1S/C15H16O4/c1-19-14(17)15(18,11-7-3-2-4-8-11)12-9-5-6-10-13(12)16/h2-4,6-8,10,12,18H,5,9H2,1H3/t12-,15-/m1/s1
InChIKeyQUJVDIUILHTLMV-IUODEOHRSA-N
MW260.29 g/mol
LogP1.58
Rot. Bonds3

About methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate

methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate (PubChem CID 11054395) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate
PubChem CID11054395
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate
SMILESCOC(=O)[C@@](O)(c1ccccc1)[C@@H]1CCC=CC1=O
InChIInChI=1S/C15H16O4/c1-19-14(17)15(18,11-7-3-2-4-8-11)12-9-5-6-10-13(12)16/h2-4,6-8,10,12,18H,5,9H2,1H3/t12-,15-/m1/s1
InChIKeyQUJVDIUILHTLMV-IUODEOHRSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate (CID 11054395) is methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate is COC(=O)[C@@](O)(c1ccccc1)[C@@H]1CCC=CC1=O.
What is the InChIKey of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate?
The InChIKey is QUJVDIUILHTLMV-IUODEOHRSA-N. The full InChI is InChI=1S/C15H16O4/c1-19-14(17)15(18,11-7-3-2-4-8-11)12-9-5-6-10-13(12)16/h2-4,6-8,10,12,18H,5,9H2,1H3/t12-,15-/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate?
methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate has a molecular weight of 260.29 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-[(1S)-2-oxocyclohex-3-en-1-yl]-2-phenylacetate is sourced from PubChem (CID 11054395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).