methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate

C12H16O3 — CID 15965690

IUPACmethyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
SMILESC=C1CCC[C@@H]2CCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C12H16O3/c1-8-4-3-5-9-6-7-10(13)12(8,9)11(14)15-2/h9H,1,3-7H2,2H3/t9-,12+/m1/s1
InChIKeySVQPGMIWKBSNCI-SKDRFNHKSA-N
MW208.26 g/mol
LogP1.87
Rot. Bonds1

About methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate

methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate (PubChem CID 15965690) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
PubChem CID15965690
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
SMILESC=C1CCC[C@@H]2CCC(=O)[C@]12C(=O)OC
InChIInChI=1S/C12H16O3/c1-8-4-3-5-9-6-7-10(13)12(8,9)11(14)15-2/h9H,1,3-7H2,2H3/t9-,12+/m1/s1
InChIKeySVQPGMIWKBSNCI-SKDRFNHKSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
Methyl 7-methylenespiro[4.5]decane-6-carboxylate
CID 68725529
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate
CID 10948344
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
methyl (2E,3aS,7aR)-2-butylidene-3,4,5,6,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 14782830
methyl (3aR,8aS)-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 15358061
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
3a,4-Dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
CID 85340753
Methyl 1-acetyl-2-methylidenecyclohexane-1-carboxylate
CID 85613081

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The IUPAC name of methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate (CID 15965690) is methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate is C=C1CCC[C@@H]2CCC(=O)[C@]12C(=O)OC.
What is the InChIKey of methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The InChIKey is SVQPGMIWKBSNCI-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-4-3-5-9-6-7-10(13)12(8,9)11(14)15-2/h9H,1,3-7H2,2H3/t9-,12+/m1/s1.
What are the key properties of methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 15965690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).