dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate

C17H24O4 — CID 10913349

IUPACdimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C)=C2C[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C17H24O4/c1-11-5-6-13-10-17(15(18)20-3,16(19)21-4)8-7-12(2)14(13)9-11/h5-6,11,13H,7-10H2,1-4H3/t11-,13-/m0/s1
InChIKeyWNUDIFWQWAJTLV-AAEUAGOBSA-N
MW292.38 g/mol
LogP3.03
Rot. Bonds2

About dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate

dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate (PubChem CID 10913349) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate
PubChem CID10913349
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(C)=C2C[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C17H24O4/c1-11-5-6-13-10-17(15(18)20-3,16(19)21-4)8-7-12(2)14(13)9-11/h5-6,11,13H,7-10H2,1-4H3/t11-,13-/m0/s1
InChIKeyWNUDIFWQWAJTLV-AAEUAGOBSA-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 (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (3aS,6R)-6,7-dimethyl-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101077401
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 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
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 (3aR,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101056038
dimethyl 3,4-dimethylcyclopent-2-ene-1,1-dicarboxylate
CID 11298806
dimethyl (3R,4R,5S)-3-hydroxy-4-methyl-5-(2-methylprop-1-enyl)cyclohexane-1,1-dicarboxylate
CID 51031098
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate?
The IUPAC name of dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate (CID 10913349) is dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate?
The canonical SMILES for dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(C)=C2C[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate?
The InChIKey is WNUDIFWQWAJTLV-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-5-6-13-10-17(15(18)20-3,16(19)21-4)8-7-12(2)14(13)9-11/h5-6,11,13H,7-10H2,1-4H3/t11-,13-/m0/s1.
What are the key properties of dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate?
dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-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 (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate is sourced from PubChem (CID 10913349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).