dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

C16H20O5 — CID 101056047

IUPACdimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)[C@H](C=O)CC=C[C@H]2C1
InChIInChI=1S/C16H20O5/c1-10-12(9-17)6-4-5-11-7-16(8-13(10)11,14(18)20-2)15(19)21-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-/m0/s1
InChIKeySOERBDOBDWFEHJ-RYUDHWBXSA-N
MW292.33 g/mol
LogP1.82
Rot. Bonds3

About dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 101056047) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID101056047
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)[C@H](C=O)CC=C[C@H]2C1
InChIInChI=1S/C16H20O5/c1-10-12(9-17)6-4-5-11-7-16(8-13(10)11,14(18)20-2)15(19)21-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-/m0/s1
InChIKeySOERBDOBDWFEHJ-RYUDHWBXSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-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 (3aR,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 101056038
dimethyl (3aS,6R)-6-acetyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 102398094
dimethyl (2R,4aR)-2,9-dimethyl-1,2,4a,5,7,8-hexahydrobenzo[7]annulene-6,6-dicarboxylate
CID 10913349
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
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
dimethyl 3-acetyl-5-methylcyclohex-3-ene-1,1-dicarboxylate
CID 101465744
dimethyl (4E)-3-(2-methylprop-1-enyl)-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 101256704
dimethyl (4E)-3-ethenyl-4-(trimethylsilylmethylidene)cyclopentane-1,1-dicarboxylate
CID 11120024
dimethyl (3aR,4R)-6-ethyl-4-methyl-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 102504790

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 101056047) is dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)[C@H](C=O)CC=C[C@H]2C1.
What is the InChIKey of dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is SOERBDOBDWFEHJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20O5/c1-10-12(9-17)6-4-5-11-7-16(8-13(10)11,14(18)20-2)15(19)21-3/h4-5,9,11-12H,6-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,7R)-7-formyl-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 101056047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).