(5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol

C40H69NO3SSi2 — CID 87876435

About (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol

(5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol (PubChem CID 87876435) has the molecular formula C40H69NO3SSi2 and a molecular weight of 700.24 g/mol. Its IUPAC name is (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol.

Molecular Properties

• Compound Name: (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol
• PubChem CID: 87876435
• Molecular Formula: C40H69NO3SSi2
• Molecular Weight: 700.24 g/mol
• Exact Mass: 699.45
• IUPAC Name: (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(O)c4nccs4)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/C40H69NO3SSi2/c1-28(16-14-18-35(42)37-41-24-25-45-37)33-21-22-34-30(17-15-23-40(33,34)9)19-20-31-26-32(43-46(10,11)38(3,4)5)27-36(29(31)2)44-47(12,13)39(6,7)8/h19-20,24-25,28,32-36,42H,2,14-18,21-23,26-27H2,1,3-13H3/b30-19+,31-20-/t28-,32+,33+,34-,35?,36-,40+/m0/s1
• InChIKey: PPUQZXPNHCMZDN-IKNAQDSLSA-N
• XLogP: 12.18
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.24
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol?

The IUPAC name of (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol (CID 87876435) is (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol.

What is the SMILES notation for (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol?

The canonical SMILES for (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(O)c4nccs4)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 (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol?

The InChIKey is PPUQZXPNHCMZDN-IKNAQDSLSA-N. The full InChI is InChI=1S/C40H69NO3SSi2/c1-28(16-14-18-35(42)37-41-24-25-45-37)33-21-22-34-30(17-15-23-40(33,34)9)19-20-31-26-32(43-46(10,11)38(3,4)5)27-36(29(31)2)44-47(12,13)39(6,7)8/h19-20,24-25,28,32-36,42H,2,14-18,21-23,26-27H2,1,3-13H3/b30-19+,31-20-/t28-,32+,33+,34-,35?,36-,40+/m0/s1.

What are the key properties of (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol?

(5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol has a molecular weight of 700.24 g/mol, XLogP of 12.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(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]-1-(1,3-thiazol-2-yl)hexan-1-ol is sourced from PubChem (CID 87876435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).