dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate

C17H22O4 — CID 101268343

IUPACdimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@H]2CCCC=C[C@H]12
InChIInChI=1S/C17H22O4/c1-11(2)13-10-17(15(18)20-3,16(19)21-4)14-9-7-5-6-8-12(13)14/h6,8,10,12,14H,1,5,7,9H2,2-4H3/t12-,14+/m1/s1
InChIKeyQHYVKJGSELTCHJ-OCCSQVGLSA-N
MW290.36 g/mol
LogP2.81
Rot. Bonds3

About dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate

dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate (PubChem CID 101268343) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
PubChem CID101268343
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namedimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@H]2CCCC=C[C@H]12
InChIInChI=1S/C17H22O4/c1-11(2)13-10-17(15(18)20-3,16(19)21-4)14-9-7-5-6-8-12(13)14/h6,8,10,12,14H,1,5,7,9H2,2-4H3/t12-,14+/m1/s1
InChIKeyQHYVKJGSELTCHJ-OCCSQVGLSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.81
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 (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-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 (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate (CID 101268343) is dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate is C=C(C)C1=CC(C(=O)OC)(C(=O)OC)[C@H]2CCCC=C[C@H]12.
What is the InChIKey of dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
The InChIKey is QHYVKJGSELTCHJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22O4/c1-11(2)13-10-17(15(18)20-3,16(19)21-4)14-9-7-5-6-8-12(13)14/h6,8,10,12,14H,1,5,7,9H2,2-4H3/t12-,14+/m1/s1.
What are the key properties of dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate?
dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,8aS)-3-prop-1-en-2-yl-6,7,8,8a-tetrahydro-3aH-azulene-1,1-dicarboxylate is sourced from PubChem (CID 101268343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).