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

C38H60O10 — CID 162858350

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

[(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate (PubChem CID 162858350) has the molecular formula C38H60O10 and a molecular weight of 676.89 g/mol. Its IUPAC name is [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate
• PubChem CID: 162858350
• Molecular Formula: C38H60O10
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.42
• IUPAC Name: [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate
• SMILES: C=C/C(=C/C[C@]1(C)[C@H]2C[C@H](O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1C)CO
• InChI: InChI=1S/C38H60O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-32(43)47-33-25(3)37(6,21-20-28(8-2)24-39)31-23-29(42)22-30-35(45-26(4)40)48-36(46-27(5)41)38(30,31)34(33)44/h8,20,22,25,29,31,33-36,39,42,44H,2,7,9-19,21,23-24H2,1,3-6H3/b28-20-/t25-,29+,31+,33-,34+,35+,36-,37-,38-/m0/s1
• InChIKey: APNJAKCPHWLNTK-DMIBJJBISA-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 [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate?

The IUPAC name of [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate (CID 162858350) is [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate.

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

The canonical SMILES for [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate is C=C/C(=C/C[C@]1(C)[C@H]2C[C@H](O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)[C@@H](OC(=O)CCCCCCCCCCCCC)[C@@H]1C)CO.

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

The InChIKey is APNJAKCPHWLNTK-DMIBJJBISA-N. The full InChI is InChI=1S/C38H60O10/c1-7-9-10-11-12-13-14-15-16-17-18-19-32(43)47-33-25(3)37(6,21-20-28(8-2)24-39)31-23-29(42)22-30-35(45-26(4)40)48-36(46-27(5)41)38(30,31)34(33)44/h8,20,22,25,29,31,33-36,39,42,44H,2,7,9-19,21,23-24H2,1,3-6H3/b28-20-/t25-,29+,31+,33-,34+,35+,36-,37-,38-/m0/s1.

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

[(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-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 [(1R,3S,5S,6aR,7R,8R,9S,10S,10aR)-1,3-diacetyloxy-5,10-dihydroxy-7-[(2Z)-3-(hydroxymethyl)penta-2,4-dienyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] tetradecanoate is sourced from PubChem (CID 162858350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).