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

C38H60O10 — CID 162954444

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

[1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate (PubChem CID 162954444) has the molecular formula C38H60O10 and a molecular weight of 676.89 g/mol. Its IUPAC name is [1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate
• PubChem CID: 162954444
• Molecular Formula: C38H60O10
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.42
• IUPAC Name: [1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate
• SMILES: C=CC(=CCC1(C)C(C)C(O)C(OC(=O)CCCCCCCCCCCCC)C23C(=CC(O)CC12)C(OC(C)=O)OC3OC(C)=O)CO
• InChI: InChI=1S/C38H60O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-32(43)47-34-33(44)25(3)37(6,21-20-28(8-2)24-39)31-23-29(42)22-30-35(45-26(4)40)48-36(38(30,31)34)46-27(5)41/h8,20,22,25,29,31,33-36,39,42,44H,2,7,9-19,21,23-24H2,1,3-6H3
• InChIKey: FLOKZUWFMRUBNA-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	6.21
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-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate?

The IUPAC name of [1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate (CID 162954444) is [1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate.

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

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

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

The InChIKey is FLOKZUWFMRUBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-32(43)47-34-33(44)25(3)37(6,21-20-28(8-2)24-39)31-23-29(42)22-30-35(45-26(4)40)48-36(38(30,31)34)46-27(5)41/h8,20,22,25,29,31,33-36,39,42,44H,2,7,9-19,21,23-24H2,1,3-6H3.

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

[1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate has a molecular weight of 676.89 g/mol, XLogP of 6.21, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-diacetyloxy-5,9-dihydroxy-7-[3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] tetradecanoate is sourced from PubChem (CID 162954444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).