[[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane

C47H82FNO3SSi3 — CID 11262971

About [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane

[[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane (PubChem CID 11262971) has the molecular formula C47H82FNO3SSi3 and a molecular weight of 844.50 g/mol. Its IUPAC name is [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
• PubChem CID: 11262971
• Molecular Formula: C47H82FNO3SSi3
• Molecular Weight: 844.50 g/mol
• Exact Mass: 843.53
• IUPAC Name: [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=N[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C47H82FNO3SSi3/c1-34(29-31-53(50,40-25-23-38(48)24-26-40)49-54(13,14)44(3,4)5)41-27-28-42-36(20-19-30-47(41,42)12)21-22-37-32-39(51-55(15,16)45(6,7)8)33-43(35(37)2)52-56(17,18)46(9,10)11/h21-26,34,39,41-43H,2,19-20,27-33H2,1,3-18H3/b36-21+,37-22-/t34-,39-,41-,42+,43+,47-,53?/m1/s1
• InChIKey: QPODOFSBZFXGGG-IZQBDQCCSA-N
• XLogP: 14.88
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.50
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

The IUPAC name of [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane (CID 11262971) is [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane.

What is the SMILES notation for [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

The canonical SMILES for [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=O)(=N[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

The InChIKey is QPODOFSBZFXGGG-IZQBDQCCSA-N. The full InChI is InChI=1S/C47H82FNO3SSi3/c1-34(29-31-53(50,40-25-23-38(48)24-26-40)49-54(13,14)44(3,4)5)41-27-28-42-36(20-19-30-47(41,42)12)21-22-37-32-39(51-55(15,16)45(6,7)8)33-43(35(37)2)52-56(17,18)46(9,10)11/h21-26,34,39,41-43H,2,19-20,27-33H2,1,3-18H3/b36-21+,37-22-/t34-,39-,41-,42+,43+,47-,53?/m1/s1.

What are the key properties of [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane?

[[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane has a molecular weight of 844.50 g/mol, XLogP of 14.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-(4-fluorophenyl)-oxo-λ6-sulfanylidene]amino]-tert-butyl-dimethylsilane is sourced from PubChem (CID 11262971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).