dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

C18H24O4 — CID 135007621

IUPACdimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=C3CCCC3)CC=C[C@H]2C1
InChIInChI=1S/C18H24O4/c1-21-16(19)18(17(20)22-2)10-13-8-5-9-14(15(13)11-18)12-6-3-4-7-12/h5,8,13,15H,3-4,6-7,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyNCKROTPIYKGUNY-ZFWWWQNUSA-N
MW304.39 g/mol
LogP3.18
Rot. Bonds2

About dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 135007621) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID135007621
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=C3CCCC3)CC=C[C@H]2C1
InChIInChI=1S/C18H24O4/c1-21-16(19)18(17(20)22-2)10-13-8-5-9-14(15(13)11-18)12-6-3-4-7-12/h5,8,13,15H,3-4,6-7,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyNCKROTPIYKGUNY-ZFWWWQNUSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.18
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)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
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
methyl (3R,3aR,5S,9R,9aS)-5-[(1R,3aS,4R,7aR)-7a-methoxycarbonyl-1,3a,4-trimethyl-7-oxo-1,2,3,4-tetrahydroinden-5-yl]-3,9,9a-trimethyl-4-oxo-1,2,3,5,6,7,8,9-octahydrocyclopenta[b]naphthalene-3a-carboxylate
CID 15479053
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
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
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Acutifolane A
CID 42608171

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 135007621) is dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=C3CCCC3)CC=C[C@H]2C1.
What is the InChIKey of dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is NCKROTPIYKGUNY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-16(19)18(17(20)22-2)10-13-8-5-9-14(15(13)11-18)12-6-3-4-7-12/h5,8,13,15H,3-4,6-7,9-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,7aR)-4-cyclopentylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 135007621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).