dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

C15H20O4 — CID 101077401

IUPACdimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C15H20O4/c1-9-5-6-11-7-15(13(16)18-3,14(17)19-4)8-12(11)10(9)2/h5-6,9,11H,7-8H2,1-4H3/t9-,11-/m1/s1
InChIKeyXINWIRFEGXWACU-MWLCHTKSSA-N
MW264.32 g/mol
LogP2.25
Rot. Bonds2

About dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate

dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (PubChem CID 101077401) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
PubChem CID101077401
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)[C@H](C)C=C[C@@H]2C1
InChIInChI=1S/C15H20O4/c1-9-5-6-11-7-15(13(16)18-3,14(17)19-4)8-12(11)10(9)2/h5-6,9,11H,7-8H2,1-4H3/t9-,11-/m1/s1
InChIKeyXINWIRFEGXWACU-MWLCHTKSSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.25
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 (3aR,6S)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101441625
dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 102398094
dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101056047
dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate
CID 10913349
dimethyl (3aR,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101056038
tetramethyl 1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 73407881
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054538
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 102504790
dimethyl 3-bromocyclopent-3-ene-1,1-dicarboxylate
CID 175563415
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate (CID 101077401) is dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)[C@H](C)C=C[C@@H]2C1.
What is the InChIKey of dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
The InChIKey is XINWIRFEGXWACU-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-5-6-11-7-15(13(16)18-3,14(17)19-4)8-12(11)10(9)2/h5-6,9,11H,7-8H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate?
dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate is sourced from PubChem (CID 101077401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).