(5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol

C41H71NO3SSi2 — CID 15482161

About (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol

(5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol (PubChem CID 15482161) has the molecular formula C41H71NO3SSi2 and a molecular weight of 714.26 g/mol. Its IUPAC name is (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol.

Molecular Properties

• Compound Name: (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol
• PubChem CID: 15482161
• Molecular Formula: C41H71NO3SSi2
• Molecular Weight: 714.26 g/mol
• Exact Mass: 713.47
• IUPAC Name: (5R)-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-(4-methyl-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)c4nc(C)cs4)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/C41H71NO3SSi2/c1-28(17-15-19-36(43)38-42-29(2)27-46-38)34-22-23-35-31(18-16-24-41(34,35)10)20-21-32-25-33(44-47(11,12)39(4,5)6)26-37(30(32)3)45-48(13,14)40(7,8)9/h20-21,27-28,33-37,43H,3,15-19,22-26H2,1-2,4-14H3/b31-20+,32-21-/t28-,33-,34-,35+,36?,37+,41-/m1/s1
• InChIKey: HKWOPSUMUYLPAD-CJKBCLIISA-N
• XLogP: 12.49
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.26
LogP ≤ 5	12.49
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 (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol?

The IUPAC name of (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol (CID 15482161) is (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol.

What is the SMILES notation for (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol?

The canonical SMILES for (5R)-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-(4-methyl-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)c4nc(C)cs4)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 (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol?

The InChIKey is HKWOPSUMUYLPAD-CJKBCLIISA-N. The full InChI is InChI=1S/C41H71NO3SSi2/c1-28(17-15-19-36(43)38-42-29(2)27-46-38)34-22-23-35-31(18-16-24-41(34,35)10)20-21-32-25-33(44-47(11,12)39(4,5)6)26-37(30(32)3)45-48(13,14)40(7,8)9/h20-21,27-28,33-37,43H,3,15-19,22-26H2,1-2,4-14H3/b31-20+,32-21-/t28-,33-,34-,35+,36?,37+,41-/m1/s1.

What are the key properties of (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol?

(5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol has a molecular weight of 714.26 g/mol, XLogP of 12.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-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-(4-methyl-1,3-thiazol-2-yl)hexan-1-ol is sourced from PubChem (CID 15482161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).