dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate

C17H24O4 — CID 135007620

IUPACdimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=C(C)C)CC=C[C@@]2(C)C1
InChIInChI=1S/C17H24O4/c1-11(2)12-7-6-8-16(3)10-17(9-13(12)16,14(18)20-4)15(19)21-5/h6,8,13H,7,9-10H2,1-5H3/t13-,16+/m1/s1
InChIKeyGZKRAJIASFXOAT-CJNGLKHVSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds2

About dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate

dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate (PubChem CID 135007620) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
PubChem CID135007620
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=C(C)C)CC=C[C@@]2(C)C1
InChIInChI=1S/C17H24O4/c1-11(2)12-7-6-8-16(3)10-17(9-13(12)16,14(18)20-4)15(19)21-5/h6,8,13H,7,9-10H2,1-5H3/t13-,16+/m1/s1
InChIKeyGZKRAJIASFXOAT-CJNGLKHVSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.03
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 (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl poricoate C
CID 51042624
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CID 154413761
Dehydroherbadysinolide
CID 15884891
methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
4-(5-Pentyl-3a,4,7,7a-tetrahydro-4-indanyl)butanoic acid, methyl ester
CID 605575
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate (CID 135007620) is dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=C(C)C)CC=C[C@@]2(C)C1.
What is the InChIKey of dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is GZKRAJIASFXOAT-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)12-7-6-8-16(3)10-17(9-13(12)16,14(18)20-4)15(19)21-5/h6,8,13H,7,9-10H2,1-5H3/t13-,16+/m1/s1.
What are the key properties of dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate?
dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-7a-methyl-4-propan-2-ylidene-1,3,3a,5-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 135007620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).