(E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol

C25H46O2Si — CID 10024334

About (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol

(E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol (PubChem CID 10024334) has the molecular formula C25H46O2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol.

Molecular Properties

• Compound Name: (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol
• PubChem CID: 10024334
• Molecular Formula: C25H46O2Si
• Molecular Weight: 406.73 g/mol
• Exact Mass: 406.33
• IUPAC Name: (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol
• SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC2C(O[Si](C)(C)C(C)(C)C)=CCC[C@@]21C
• InChI: InChI=1S/C25H46O2Si/c1-18(13-14-19(2)24(6,7)26)20-15-16-21-22(12-11-17-25(20,21)8)27-28(9,10)23(3,4)5/h12-14,18-21,26H,11,15-17H2,1-10H3/b14-13+/t18-,19+,20-,21?,25-/m1/s1
• InChIKey: FICIXROJNIEWKB-FZRRFYAQSA-N
• XLogP: 7.32
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.73
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?

The IUPAC name of (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol (CID 10024334) is (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol.

What is the SMILES notation for (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?

The canonical SMILES for (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol is C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC2C(O[Si](C)(C)C(C)(C)C)=CCC[C@@]21C.

What is the InChIKey of (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?

The InChIKey is FICIXROJNIEWKB-FZRRFYAQSA-N. The full InChI is InChI=1S/C25H46O2Si/c1-18(13-14-19(2)24(6,7)26)20-15-16-21-22(12-11-17-25(20,21)8)27-28(9,10)23(3,4)5/h12-14,18-21,26H,11,15-17H2,1-10H3/b14-13+/t18-,19+,20-,21?,25-/m1/s1.

What are the key properties of (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol?

(E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol has a molecular weight of 406.73 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,6R)-6-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2,3-dimethylhept-4-en-2-ol is sourced from PubChem (CID 10024334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).