(3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C26H44O4Si — CID 155929229

About (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 155929229) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

• Compound Name: (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
• PubChem CID: 155929229
• Molecular Formula: C26H44O4Si
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.30
• IUPAC Name: (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
• SMILES: C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1CO[C@@H]2OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]21
• InChI: InChI=1S/C26H44O4Si/c1-16(18-11-12-19-25(5,6)13-10-14-26(18,19)7)17-15-28-23-20(17)21(22(27)29-23)30-31(8,9)24(2,3)4/h17-21,23H,1,10-15H2,2-9H3/t17-,18+,19-,20-,21-,23+,26+/m0/s1
• InChIKey: RGCZCFAAUHWAME-HAGROPKBSA-N
• XLogP: 6.32
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?

The IUPAC name of (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 155929229) is (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

What is the SMILES notation for (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?

The canonical SMILES for (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1CO[C@@H]2OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]21.

What is the InChIKey of (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?

The InChIKey is RGCZCFAAUHWAME-HAGROPKBSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-16(18-11-12-19-25(5,6)13-10-14-26(18,19)7)17-15-28-23-20(17)21(22(27)29-23)30-31(8,9)24(2,3)4/h17-21,23H,1,10-15H2,2-9H3/t17-,18+,19-,20-,21-,23+,26+/m0/s1.

What are the key properties of (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?

(3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 448.72 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,4S,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 155929229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).