(6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol

C24H47IO2Si — CID 69304777

About (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol

(6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol (PubChem CID 69304777) has the molecular formula C24H47IO2Si and a molecular weight of 522.63 g/mol. Its IUPAC name is (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
• PubChem CID: 69304777
• Molecular Formula: C24H47IO2Si
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.24
• IUPAC Name: (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol
• SMILES: CC(C)(O)CCC[C@@H](CI)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC12C
• InChI: InChI=1S/C24H47IO2Si/c1-22(2,3)28(7,8)27-21-12-10-16-24(6)19(13-14-20(21)24)18(17-25)11-9-15-23(4,5)26/h18-21,26H,9-17H2,1-8H3/t18-,19+,20-,21-,24?/m0/s1
• InChIKey: DGQLEXMRZUHONZ-IHMFKRJZSA-N
• XLogP: 7.59
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol?

The IUPAC name of (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol (CID 69304777) is (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol is CC(C)(O)CCC[C@@H](CI)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCCC12C.

What is the InChIKey of (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol?

The InChIKey is DGQLEXMRZUHONZ-IHMFKRJZSA-N. The full InChI is InChI=1S/C24H47IO2Si/c1-22(2,3)28(7,8)27-21-12-10-16-24(6)19(13-14-20(21)24)18(17-25)11-9-15-23(4,5)26/h18-21,26H,9-17H2,1-8H3/t18-,19+,20-,21-,24?/m0/s1.

What are the key properties of (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol?

(6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol has a molecular weight of 522.63 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aR,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-iodo-2-methylheptan-2-ol is sourced from PubChem (CID 69304777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).