methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

C14H22O3 — CID 11954660

IUPACmethyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)=O)C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C14H22O3/c1-10(15)14(12(16)17-3)8-11-6-4-5-7-13(11,2)9-14/h11H,4-9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyFFEVEIOKNJQQFS-YUTCNCBUSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds2

About methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate

methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (PubChem CID 11954660) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
PubChem CID11954660
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)=O)C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C14H22O3/c1-10(15)14(12(16)17-3)8-11-6-4-5-7-13(11,2)9-14/h11H,4-9H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyFFEVEIOKNJQQFS-YUTCNCBUSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate with MolForge

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Related Compounds

methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
methyl 1-cyclopentyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842886
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
dimethyl (1R,6R,9S)-tricyclo[7.2.1.01,6]dodecane-10,10-dicarboxylate
CID 135066984
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
methoxycarbonyl 1-acetylcyclopentane-1-carboxylate
CID 10822502
methyl 2-cyclopentyloxirane-2-carboxylate
CID 91618657
7a-methyl-2-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-1H-inden-2-ol
CID 59331059
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl 1-[cyclopentyl(methyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184272
(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
CID 130764332

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate (CID 11954660) is methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is COC(=O)[C@@]1(C(C)=O)C[C@@H]2CCCC[C@]2(C)C1.
What is the InChIKey of methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
The InChIKey is FFEVEIOKNJQQFS-YUTCNCBUSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(15)14(12(16)17-3)8-11-6-4-5-7-13(11,2)9-14/h11H,4-9H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate?
methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aR)-2-acetyl-7a-methyl-3,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate is sourced from PubChem (CID 11954660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).