[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

C34H48O9 — CID 53323549

About [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate (PubChem CID 53323549) has the molecular formula C34H48O9 and a molecular weight of 600.75 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
• PubChem CID: 53323549
• Molecular Formula: C34H48O9
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.33
• IUPAC Name: [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
• SMILES: C=C/C(C)=C/C[C@]1(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
• InChI: InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(37)42-25-19-26-31(40-23(5)35)43-32(41-24(6)36)34(26)27(20-25)33(7,18-17-21(3)9-2)22(4)29(38)30(34)39/h9,13-17,19,22,25,27,29-32,38-39H,2,8,10-12,18,20H2,1,3-7H3/b14-13+,16-15-,21-17+/t22-,25+,27+,29-,30-,31+,32-,33-,34-/m1/s1
• InChIKey: SYVLIZAFBWNVCK-DEHQYFKSSA-N
• XLogP: 5.23
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.23
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': '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 [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

The IUPAC name of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate (CID 53323549) is [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate.

What is the SMILES notation for [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

The canonical SMILES for [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate is C=C/C(C)=C/C[C@]1(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.

What is the InChIKey of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

The InChIKey is SYVLIZAFBWNVCK-DEHQYFKSSA-N. The full InChI is InChI=1S/C34H48O9/c1-8-10-11-12-13-14-15-16-28(37)42-25-19-26-31(40-23(5)35)43-32(41-24(6)36)34(26)27(20-25)33(7,18-17-21(3)9-2)22(4)29(38)30(34)39/h9,13-17,19,22,25,27,29-32,38-39H,2,8,10-12,18,20H2,1,3-7H3/b14-13+,16-15-,21-17+/t22-,25+,27+,29-,30-,31+,32-,33-,34-/m1/s1.

What are the key properties of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate has a molecular weight of 600.75 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate is sourced from PubChem (CID 53323549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).