[1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate

C40H64O10 — CID 162895725

About [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate

[1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate (PubChem CID 162895725) has the molecular formula C40H64O10 and a molecular weight of 704.94 g/mol. Its IUPAC name is [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate
• PubChem CID: 162895725
• Molecular Formula: C40H64O10
• Molecular Weight: 704.94 g/mol
• Exact Mass: 704.45
• IUPAC Name: [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate
• SMILES: C=CC(=CCC1(C)C(C)C(OC(=O)CCCCCCCCCCCCCCC)C(O)C23C(=CC(O)CC12)C(OC(C)=O)OC3OC(C)=O)CO
• InChI: InChI=1S/C40H64O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)49-35-27(3)39(6,23-22-30(8-2)26-41)33-25-31(44)24-32-37(47-28(4)42)50-38(48-29(5)43)40(32,33)36(35)46/h8,22,24,27,31,33,35-38,41,44,46H,2,7,9-21,23,25-26H2,1,3-6H3
• InChIKey: HLMASTXPAHAIOI-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.94
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate?

The IUPAC name of [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate (CID 162895725) is [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate.

What is the SMILES notation for [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate?

The canonical SMILES for [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate is C=CC(=CCC1(C)C(C)C(OC(=O)CCCCCCCCCCCCCCC)C(O)C23C(=CC(O)CC12)C(OC(C)=O)OC3OC(C)=O)CO.

What is the InChIKey of [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate?

The InChIKey is HLMASTXPAHAIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-34(45)49-35-27(3)39(6,23-22-30(8-2)26-41)33-25-31(44)24-32-37(47-28(4)42)50-38(48-29(5)43)40(32,33)36(35)46/h8,22,24,27,31,33,35-38,41,44,46H,2,7,9-21,23,25-26H2,1,3-6H3.

What are the key properties of [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate?

[1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate has a molecular weight of 704.94 g/mol, XLogP of 6.99, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-diacetyloxy-5,10-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] hexadecanoate is sourced from PubChem (CID 162895725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).