methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

C16H16O5 — CID 792850

IUPACmethyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](C(C)=O)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H16O5/c1-9(17)13-12(18)8-11(10-6-4-3-5-7-10)14(15(13)19)16(20)21-2/h3-7,11,13-14H,8H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyWOEWRLOEFTXBAJ-XBFCOCLRSA-N
MW288.30 g/mol
LogP1.31
Rot. Bonds3

About methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate

methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate (PubChem CID 792850) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
PubChem CID792850
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Namemethyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](C(C)=O)C(=O)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H16O5/c1-9(17)13-12(18)8-11(10-6-4-3-5-7-10)14(15(13)19)16(20)21-2/h3-7,11,13-14H,8H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyWOEWRLOEFTXBAJ-XBFCOCLRSA-N
XLogP1.31
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98173141
methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98161938
methyl (1S,6S)-2-hydroxy-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 6943850
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
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (2S,3S)-3-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 101261612
methyl (1R,3R,4S)-4-hydroxy-3-phenylcyclohexane-1-carboxylate
CID 15806625
methyl (1S,6R)-2-hydroxy-4-oxo-3-pentanoyl-6-phenylcyclohex-2-ene-1-carboxylate
CID 7048834
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate (CID 792850) is methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate is COC(=O)[C@@H]1C(=O)[C@@H](C(C)=O)C(=O)C[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
The InChIKey is WOEWRLOEFTXBAJ-XBFCOCLRSA-N. The full InChI is InChI=1S/C16H16O5/c1-9(17)13-12(18)8-11(10-6-4-3-5-7-10)14(15(13)19)16(20)21-2/h3-7,11,13-14H,8H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate?
methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6S)-3-acetyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 792850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).