[10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate

C30H44O9 — CID 163040360

About [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate

[10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate (PubChem CID 163040360) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate.

Molecular Properties

• Compound Name: [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate
• PubChem CID: 163040360
• Molecular Formula: C30H44O9
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.30
• IUPAC Name: [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate
• SMILES: C=CC(C)=CCC1(C)C(C)C(O)C(OC(C)=O)C23C(=CC(O)CC12)C(OC(=O)CCC)OC3OC(=O)CCC
• InChI: InChI=1S/C30H44O9/c1-8-11-23(33)37-27-21-15-20(32)16-22-29(7,14-13-17(4)10-3)18(5)25(35)26(36-19(6)31)30(21,22)28(39-27)38-24(34)12-9-2/h10,13,15,18,20,22,25-28,32,35H,3,8-9,11-12,14,16H2,1-2,4-7H3
• InChIKey: KGWLIKQXAVVBFW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate?

The IUPAC name of [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate (CID 163040360) is [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate.

What is the SMILES notation for [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate?

The canonical SMILES for [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate is C=CC(C)=CCC1(C)C(C)C(O)C(OC(C)=O)C23C(=CC(O)CC12)C(OC(=O)CCC)OC3OC(=O)CCC.

What is the InChIKey of [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate?

The InChIKey is KGWLIKQXAVVBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O9/c1-8-11-23(33)37-27-21-15-20(32)16-22-29(7,14-13-17(4)10-3)18(5)25(35)26(36-19(6)31)30(21,22)28(39-27)38-24(34)12-9-2/h10,13,15,18,20,22,25-28,32,35H,3,8-9,11-12,14,16H2,1-2,4-7H3.

What are the key properties of [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate?

[10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate has a molecular weight of 548.67 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [10-acetyloxy-1-butanoyloxy-5,9-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] butanoate is sourced from PubChem (CID 163040360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).