(3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one

C26H42O5Si — CID 11259774

About (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one

(3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one (PubChem CID 11259774) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one.

Molecular Properties

• Compound Name: (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one
• PubChem CID: 11259774
• Molecular Formula: C26H42O5Si
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.28
• IUPAC Name: (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one
• SMILES: C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4COC(=O)[C@@]43C)C2=C[C@H]1O[Si](CC)(CC)CC
• InChI: InChI=1S/C26H42O5Si/c1-8-32(9-2,10-3)31-21-15-19-20(30-22(21)17(4)5)12-13-24(6)25(7)18(16-29-23(25)27)11-14-26(19,24)28/h15,18,20-22,28H,4,8-14,16H2,1-3,5-7H3/t18-,20-,21+,22+,24+,25+,26+/m0/s1
• InChIKey: MRHPGEPVBNRERM-YQCFJMFHSA-N
• XLogP: 5.15
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.70
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?

The IUPAC name of (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one (CID 11259774) is (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one.

What is the SMILES notation for (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?

The canonical SMILES for (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one is C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4COC(=O)[C@@]43C)C2=C[C@H]1O[Si](CC)(CC)CC.

What is the InChIKey of (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?

The InChIKey is MRHPGEPVBNRERM-YQCFJMFHSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-8-32(9-2,10-3)31-21-15-19-20(30-22(21)17(4)5)12-13-24(6)25(7)18(16-29-23(25)27)11-14-26(19,24)28/h15,18,20-22,28H,4,8-14,16H2,1-3,5-7H3/t18-,20-,21+,22+,24+,25+,26+/m0/s1.

What are the key properties of (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?

(3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one has a molecular weight of 462.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bR,5aS,7R,8R,9bS,11aR)-9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one is sourced from PubChem (CID 11259774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).