[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

C31H46O9 — CID 162934684

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

[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate (PubChem CID 162934684) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
• PubChem CID: 162934684
• Molecular Formula: C31H46O9
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.31
• IUPAC Name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
• SMILES: C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](OC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O
• InChI: InChI=1S/C31H46O9/c1-9-12-24(33)38-26-19(5)30(7,15-14-18(4)11-3)23-17-21(36-8)16-22-28(39-25(34)13-10-2)40-29(37-20(6)32)31(22,23)27(26)35/h11,14,16,19,21,23,26-29,35H,3,9-10,12-13,15,17H2,1-2,4-8H3/b18-14-/t19-,21+,23+,26-,27+,28+,29-,30-,31-/m1/s1
• InChIKey: SBQNYWSGQZHIRT-OKFYIUJRSA-N
• XLogP: 4.77
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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 [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?

The IUPAC name of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate (CID 162934684) is [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate.

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

The canonical SMILES for [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate is C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](OC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O.

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

The InChIKey is SBQNYWSGQZHIRT-OKFYIUJRSA-N. The full InChI is InChI=1S/C31H46O9/c1-9-12-24(33)38-26-19(5)30(7,15-14-18(4)11-3)23-17-21(36-8)16-22-28(39-25(34)13-10-2)40-29(37-20(6)32)31(22,23)27(26)35/h11,14,16,19,21,23,26-29,35H,3,9-10,12-13,15,17H2,1-2,4-8H3/b18-14-/t19-,21+,23+,26-,27+,28+,29-,30-,31-/m1/s1.

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

[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate has a molecular weight of 562.70 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate is sourced from PubChem (CID 162934684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).