dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate

C16H24O4 — CID 135069438

IUPACdimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@H]2CCC(C)(C)C[C@@H]12
InChIInChI=1S/C16H24O4/c1-10-8-16(13(17)19-4,14(18)20-5)12-6-7-15(2,3)9-11(10)12/h11-12H,1,6-9H2,2-5H3/t11-,12-/m0/s1
InChIKeyXSNFIFIOTIWEIG-RYUDHWBXSA-N
MW280.36 g/mol
LogP2.72
Rot. Bonds2

About dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate

dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate (PubChem CID 135069438) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
PubChem CID135069438
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namedimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@H]2CCC(C)(C)C[C@@H]12
InChIInChI=1S/C16H24O4/c1-10-8-16(13(17)19-4,14(18)20-5)12-6-7-15(2,3)9-11(10)12/h11-12H,1,6-9H2,2-5H3/t11-,12-/m0/s1
InChIKeyXSNFIFIOTIWEIG-RYUDHWBXSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate with MolForge

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Related Compounds

1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S-(3alpha,3aalpha,6alpha,8aalpha))-
CID 86739
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, methyl ester, (3S,3aR,6R,8aS)-
CID 21116250
[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
methyl (1R)-1-(3-fluoroprop-1-en-2-yl)-6,7-dimethyl-1,2,3,4,5,6,7,7a-octahydroindene-3a-carboxylate
CID 134853725
methyl (1R)-1-(3,3-difluoroprop-1-en-2-yl)-6,6,7-trimethyl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
CID 134969873
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
Dimethyl 2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)propanedioate
CID 585874
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
trimethyl (3aS,6S,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1,6-tricarboxylate
CID 13444344

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate (CID 135069438) is dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)[C@H]2CCC(C)(C)C[C@@H]12.
What is the InChIKey of dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The InChIKey is XSNFIFIOTIWEIG-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-8-16(13(17)19-4,14(18)20-5)12-6-7-15(2,3)9-11(10)12/h11-12H,1,6-9H2,2-5H3/t11-,12-/m0/s1.
What are the key properties of dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate?
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 135069438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).