(1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

C34H60O3Si — CID 110204039

About (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 110204039) has the molecular formula C34H60O3Si and a molecular weight of 544.94 g/mol. Its IUPAC name is (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

• Compound Name: (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• PubChem CID: 110204039
• Molecular Formula: C34H60O3Si
• Molecular Weight: 544.94 g/mol
• Exact Mass: 544.43
• IUPAC Name: (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol
• SMILES: C=C1CC[C@@H](O[Si](C)(C)C(C)(C)C)C/C1=C/C(O)C1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
• InChI: InChI=1S/C34H60O3Si/c1-23(2)24(3)13-14-26(5)29-17-18-30-33(29,9)19-12-20-34(30,36)31(35)22-27-21-28(16-15-25(27)4)37-38(10,11)32(6,7)8/h13-14,22-24,26,28-31,35-36H,4,12,15-21H2,1-3,5-11H3/b14-13+,27-22-/t24-,26+,28+,29+,30+,31?,33+,34?/m0/s1
• InChIKey: XDBLYTWRNMYVCA-MEIDXJMNSA-N
• XLogP: 8.84
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.94
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol?

The IUPAC name of (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol (CID 110204039) is (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol.

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

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

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

The InChIKey is XDBLYTWRNMYVCA-MEIDXJMNSA-N. The full InChI is InChI=1S/C34H60O3Si/c1-23(2)24(3)13-14-26(5)29-17-18-30-33(29,9)19-12-20-34(30,36)31(35)22-27-21-28(16-15-25(27)4)37-38(10,11)32(6,7)8/h13-14,22-24,26,28-31,35-36H,4,12,15-21H2,1-3,5-11H3/b14-13+,27-22-/t24-,26+,28+,29+,30+,31?,33+,34?/m0/s1.

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

(1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 544.94 g/mol, XLogP of 8.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-4-[(2Z)-2-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexylidene]-1-hydroxyethyl]-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 110204039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).