dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

C20H26O6 — CID 10893805

IUPACdimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C(C)=C(C)C)[C@H]2C=C[C@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C20H26O6/c1-11(2)12(3)16-10-20(18(22)24-5,19(23)25-6)17-9-14(26-13(4)21)7-8-15(16)17/h7-8,10,14-15,17H,9H2,1-6H3/t14-,15+,17+/m0/s1
InChIKeySAGSMTFSLZNQDG-ZMSDIMECSA-N
MW362.42 g/mol
LogP2.74
Rot. Bonds4

About dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate

dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (PubChem CID 10893805) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
PubChem CID10893805
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namedimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(C(C)=C(C)C)[C@H]2C=C[C@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C20H26O6/c1-11(2)12(3)16-10-20(18(22)24-5,19(23)25-6)17-9-14(26-13(4)21)7-8-15(16)17/h7-8,10,14-15,17H,9H2,1-6H3/t14-,15+,17+/m0/s1
InChIKeySAGSMTFSLZNQDG-ZMSDIMECSA-N
XLogP2.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.74
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-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,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate (CID 10893805) is dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(C(C)=C(C)C)[C@H]2C=C[C@H](OC(C)=O)C[C@H]21.
What is the InChIKey of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
The InChIKey is SAGSMTFSLZNQDG-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H26O6/c1-11(2)12(3)16-10-20(18(22)24-5,19(23)25-6)17-9-14(26-13(4)21)7-8-15(16)17/h7-8,10,14-15,17H,9H2,1-6H3/t14-,15+,17+/m0/s1.
What are the key properties of dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate?
dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,7aR)-6-acetyloxy-3-(3-methylbut-2-en-2-yl)-3a,6,7,7a-tetrahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 10893805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).