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

C16H22O4 — CID 45101562

IUPACdimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCC(=C(C)C)[C@@H]2C1
InChIInChI=1S/C16H22O4/c1-10(2)12-7-5-6-11-8-16(9-13(11)12,14(17)19-3)15(18)20-4/h5-6,11,13H,7-9H2,1-4H3/t11-,13-/m1/s1
InChIKeyZDAGGFJYTPJAIP-DGCLKSJQSA-N
MW278.35 g/mol
LogP2.64
Rot. Bonds2

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

dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 45101562) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID45101562
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=CCC(=C(C)C)[C@@H]2C1
InChIInChI=1S/C16H22O4/c1-10(2)12-7-5-6-11-8-16(9-13(11)12,14(17)19-3)15(18)20-4/h5-6,11,13H,7-9H2,1-4H3/t11-,13-/m1/s1
InChIKeyZDAGGFJYTPJAIP-DGCLKSJQSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.64
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)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate with MolForge

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Related Compounds

dimethyl poricoate C
CID 51042624
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
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 (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 45101562) is dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2C=CCC(=C(C)C)[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is ZDAGGFJYTPJAIP-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)12-7-5-6-11-8-16(9-13(11)12,14(17)19-3)15(18)20-4/h5-6,11,13H,7-9H2,1-4H3/t11-,13-/m1/s1.
What are the key properties of dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7aS)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 45101562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).