[1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate

C38H52O11 — CID 75971630

About [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate

[1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate (PubChem CID 75971630) has the molecular formula C38H52O11 and a molecular weight of 684.82 g/mol. Its IUPAC name is [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate.

Molecular Properties

• Compound Name: [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate
• PubChem CID: 75971630
• Molecular Formula: C38H52O11
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.35
• IUPAC Name: [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate
• SMILES: C=CC(=C)CCC1(C)C(C)C(OC(=O)C=CC=CCCCCC)C(OC(C)=O)C23C(=CC(OC(C)=O)CC12)C(OC(C)=O)OC3OC(C)=O
• InChI: InChI=1S/C38H52O11/c1-10-12-13-14-15-16-17-18-32(43)48-33-24(4)37(9,20-19-23(3)11-2)31-22-29(44-25(5)39)21-30-35(46-27(7)41)49-36(47-28(8)42)38(30,31)34(33)45-26(6)40/h11,15-18,21,24,29,31,33-36H,2-3,10,12-14,19-20,22H2,1,4-9H3
• InChIKey: AFXBWHVQHRYSGA-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?

The IUPAC name of [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate (CID 75971630) is [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate.

What is the SMILES notation for [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?

The canonical SMILES for [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate is C=CC(=C)CCC1(C)C(C)C(OC(=O)C=CC=CCCCCC)C(OC(C)=O)C23C(=CC(OC(C)=O)CC12)C(OC(C)=O)OC3OC(C)=O.

What is the InChIKey of [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?

The InChIKey is AFXBWHVQHRYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O11/c1-10-12-13-14-15-16-17-18-32(43)48-33-24(4)37(9,20-19-23(3)11-2)31-22-29(44-25(5)39)21-30-35(46-27(7)41)49-36(47-28(8)42)38(30,31)34(33)45-26(6)40/h11,15-18,21,24,29,31,33-36H,2-3,10,12-14,19-20,22H2,1,4-9H3.

What are the key properties of [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate?

[1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate has a molecular weight of 684.82 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3,5,10-tetraacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] deca-2,4-dienoate is sourced from PubChem (CID 75971630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).