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

C16H22O5 — CID 101411624

IUPACdimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@]2(C)CCCC(=O)[C@@]12C
InChIInChI=1S/C16H22O5/c1-10-9-16(12(18)20-4,13(19)21-5)14(2)8-6-7-11(17)15(10,14)3/h1,6-9H2,2-5H3/t14-,15+/m0/s1
InChIKeyJKZBCLQHZDLFDP-LSDHHAIUSA-N
MW294.35 g/mol
LogP2.04
Rot. Bonds2

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

dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate (PubChem CID 101411624) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
PubChem CID101411624
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)[C@@]2(C)CCCC(=O)[C@@]12C
InChIInChI=1S/C16H22O5/c1-10-9-16(12(18)20-4,13(19)21-5)14(2)8-6-7-11(17)15(10,14)3/h1,6-9H2,2-5H3/t14-,15+/m0/s1
InChIKeyJKZBCLQHZDLFDP-LSDHHAIUSA-N
XLogP2.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
CID 12576327
methyl (1S)-1-carbamoyl-2-methylidenecyclopentane-1-carboxylate
CID 130942720
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
CID 174604024
methyl 2-oxo-1-propylcyclopentane-1-carboxylate
CID 10535487
methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
CID 135777494
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl 1-(3-methylbut-3-enyl)-2-oxocyclopentane-1-carboxylate
CID 13346573
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate (CID 101411624) is dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)[C@@]2(C)CCCC(=O)[C@@]12C.
What is the InChIKey of dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is JKZBCLQHZDLFDP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-9-16(12(18)20-4,13(19)21-5)14(2)8-6-7-11(17)15(10,14)3/h1,6-9H2,2-5H3/t14-,15+/m0/s1.
What are the key properties of dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 101411624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).