(3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol

C39H72O4Si2 — CID 10055142

About (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol

(3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol (PubChem CID 10055142) has the molecular formula C39H72O4Si2 and a molecular weight of 661.17 g/mol. Its IUPAC name is (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol.

Molecular Properties

• Compound Name: (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
• PubChem CID: 10055142
• Molecular Formula: C39H72O4Si2
• Molecular Weight: 661.17 g/mol
• Exact Mass: 660.50
• IUPAC Name: (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
• SMILES: C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1\C[C@H](O)C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C39H72O4Si2/c1-27-16-20-32(42-44(12,13)36(3,4)5)25-29(27)18-19-30-24-31(40)26-39(11)33(21-22-34(30)39)28(2)17-23-35(38(9,10)41)43-45(14,15)37(6,7)8/h18-19,28,31-35,40-41H,1,16-17,20-26H2,2-15H3/b29-18+,30-19-/t28-,31+,32+,33-,34+,35-,39-/m1/s1
• InChIKey: WYANXUJDHRVDSM-WCGONESZSA-N
• XLogP: 10.73
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.17
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	2
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,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?

The IUPAC name of (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol (CID 10055142) is (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol.

What is the SMILES notation for (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?

The canonical SMILES for (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol is C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1\C[C@H](O)C[C@]2(C)[C@@H]([C@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)O)CC[C@@H]12.

What is the InChIKey of (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?

The InChIKey is WYANXUJDHRVDSM-WCGONESZSA-N. The full InChI is InChI=1S/C39H72O4Si2/c1-27-16-20-32(42-44(12,13)36(3,4)5)25-29(27)18-19-30-24-31(40)26-39(11)33(21-22-34(30)39)28(2)17-23-35(38(9,10)41)43-45(14,15)37(6,7)8/h18-19,28,31-35,40-41H,1,16-17,20-26H2,2-15H3/b29-18+,30-19-/t28-,31+,32+,33-,34+,35-,39-/m1/s1.

What are the key properties of (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?

(3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol has a molecular weight of 661.17 g/mol, XLogP of 10.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,5S,7Z,7aS)-3-[(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-methylheptan-2-yl]-7-[(2E)-2-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol is sourced from PubChem (CID 10055142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).