dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate

C19H24O6 — CID 102129904

IUPACdimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC=C(OC(=O)C(C)(C)C)C=C[C@H]2C1
InChIInChI=1S/C19H24O6/c1-18(2,3)15(20)25-14-8-6-12-10-19(16(21)23-4,17(22)24-5)11-13(12)7-9-14/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyOJKISGKIPXTEBL-LBPRGKRZSA-N
MW348.40 g/mol
LogP2.70
Rot. Bonds3

About dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate (PubChem CID 102129904) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate
PubChem CID102129904
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namedimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC=C(OC(=O)C(C)(C)C)C=C[C@H]2C1
InChIInChI=1S/C19H24O6/c1-18(2,3)15(20)25-14-8-6-12-10-19(16(21)23-4,17(22)24-5)11-13(12)7-9-14/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1
InChIKeyOJKISGKIPXTEBL-LBPRGKRZSA-N
XLogP2.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl (5S,8aR)-4-methyl-3,5,6,8a-tetrahydro-1H-azulene-2,2,5-tricarboxylate
CID 10969312
trimethyl (3aS,6S)-8-methyl-3,3a,6,7-tetrahydro-1H-azulene-2,2,6-tricarboxylate
CID 11131082
diethyl (3aS,6R)-6,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 101838180
Dimethyl 7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 102286657
diethyl (3aS)-5,7,7-trimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 102286663
dimethyl (3aR)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 132538562
diethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 134940515
diethyl (3R,4E)-3-ethenyl-4-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 134959819
diethyl (3aS)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135061607
Dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
CID 135061887
dimethyl (3aS)-7,7-dimethyl-1,3,3a,6-tetrahydroazulene-2,2-dicarboxylate
CID 135062338
diethyl (3aR)-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135063330

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate (CID 102129904) is dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=CC=C(OC(=O)C(C)(C)C)C=C[C@H]2C1.
What is the InChIKey of dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is OJKISGKIPXTEBL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24O6/c1-18(2,3)15(20)25-14-8-6-12-10-19(16(21)23-4,17(22)24-5)11-13(12)7-9-14/h6-9,12H,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 102129904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).