dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate

C18H24O5 — CID 139117328

IUPACdimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESC=C1CC(C(C)=O)=CC[C@]2(C)CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C18H24O5/c1-11-8-13(12(2)19)6-7-17(3)10-18(9-14(11)17,15(20)22-4)16(21)23-5/h6,14H,1,7-10H2,2-5H3/t14-,17-/m1/s1
InChIKeyFVEXXWPRQYMCMZ-RHSMWYFYSA-N
MW320.39 g/mol
LogP2.60
Rot. Bonds3

About dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate

dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate (PubChem CID 139117328) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
PubChem CID139117328
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namedimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate
SMILESC=C1CC(C(C)=O)=CC[C@]2(C)CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C18H24O5/c1-11-8-13(12(2)19)6-7-17(3)10-18(9-14(11)17,15(20)22-4)16(21)23-5/h6,14H,1,7-10H2,2-5H3/t14-,17-/m1/s1
InChIKeyFVEXXWPRQYMCMZ-RHSMWYFYSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-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

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
The IUPAC name of dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate (CID 139117328) is dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate is C=C1CC(C(C)=O)=CC[C@]2(C)CC(C(=O)OC)(C(=O)OC)C[C@H]12.
What is the InChIKey of dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
The InChIKey is FVEXXWPRQYMCMZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H24O5/c1-11-8-13(12(2)19)6-7-17(3)10-18(9-14(11)17,15(20)22-4)16(21)23-5/h6,14H,1,7-10H2,2-5H3/t14-,17-/m1/s1.
What are the key properties of dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate?
dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,8aR)-6-acetyl-8a-methyl-4-methylidene-3,3a,5,8-tetrahydro-1H-azulene-2,2-dicarboxylate is sourced from PubChem (CID 139117328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).