dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

C17H24O4 — CID 101471599

IUPACdimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(C)CC(=C(C)C)[C@@H]2C1
InChIInChI=1S/C17H24O4/c1-10(2)13-7-11(3)6-12-8-17(9-14(12)13,15(18)20-4)16(19)21-5/h6,12,14H,7-9H2,1-5H3/t12-,14-/m1/s1
InChIKeyJZHVHOGLWZXPQQ-TZMCWYRMSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds2

About dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate

dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (PubChem CID 101471599) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
PubChem CID101471599
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2C=C(C)CC(=C(C)C)[C@@H]2C1
InChIInChI=1S/C17H24O4/c1-10(2)13-7-11(3)6-12-8-17(9-14(12)13,15(18)20-4)16(19)21-5/h6,12,14H,7-9H2,1-5H3/t12-,14-/m1/s1
InChIKeyJZHVHOGLWZXPQQ-TZMCWYRMSA-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'}

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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
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
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247
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 8-methyl-3,3a,4,5,6,7-hexahydro-1H-azulene-2,2-dicarboxylate
CID 15369601
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)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate (CID 101471599) is dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7aS)-6-methyl-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=C(C)CC(=C(C)C)[C@@H]2C1.
What is the InChIKey of dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
The InChIKey is JZHVHOGLWZXPQQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(2)13-7-11(3)6-12-8-17(9-14(12)13,15(18)20-4)16(19)21-5/h6,12,14H,7-9H2,1-5H3/t12-,14-/m1/s1.
What are the key properties of dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate?
dimethyl (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-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 (3aR,7aS)-6-methyl-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 101471599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).