cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C17H24O7 — CID 98185650

IUPACcis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)CCCCC(=O)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C17H24O7/c1-17(2)9-11(19)13(15(21)14(17)16(22)24-4)10(18)7-5-6-8-12(20)23-3/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1
InChIKeyAAHHLCOFCISNAT-UONOGXRCSA-N
MW340.37 g/mol
LogP1.26
Rot. Bonds7

About cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 98185650) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID98185650
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namecis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)CCCCC(=O)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C17H24O7/c1-17(2)9-11(19)13(15(21)14(17)16(22)24-4)10(18)7-5-6-8-12(20)23-3/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1
InChIKeyAAHHLCOFCISNAT-UONOGXRCSA-N
XLogP1.26
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
methyl 5-(4,4-dimethyl-2,6-dioxocyclohexyl)-5-oxopentanoate
CID 6431773
cis-methyl (1S,5S)-5-butanoyl-4-tert-butylimino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307937
6-[[(2R,4R)-2-butanoyl-4-methoxycarbonyl-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 7426928
methyl 2,2-dimethyl-4,6-dioxo-5-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1-carboxylate
CID 2834777
methyl (1S)-2,2-dimethyl-4,6-dioxo-5-(propyliminomethyl)cyclohexane-1-carboxylate
CID 7335067
cis-methyl (1S,5S)-5-butanoyl-4-[(2R)-1-hydroxybutan-2-yl]imino-2,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 7307934
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
CID 7335078
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 98185650) is cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is COC(=O)CCCCC(=O)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is AAHHLCOFCISNAT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24O7/c1-17(2)9-11(19)13(15(21)14(17)16(22)24-4)10(18)7-5-6-8-12(20)23-3/h13-14H,5-9H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,5S)-5-(6-methoxy-6-oxohexanoyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 98185650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).