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

C25H48O3Si — CID 53259772

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

[(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol (PubChem CID 53259772) has the molecular formula C25H48O3Si and a molecular weight of 424.74 g/mol. Its IUPAC name is [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol.

Molecular Properties

• Compound Name: [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol
• PubChem CID: 53259772
• Molecular Formula: C25H48O3Si
• Molecular Weight: 424.74 g/mol
• Exact Mass: 424.34
• IUPAC Name: [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol
• SMILES: C[C@H](CCC[C@@]1(C)O[C@@H]1CO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
• InChI: InChI=1S/C25H48O3Si/c1-18(11-9-16-25(6)22(17-26)27-25)19-13-14-20-21(12-10-15-24(19,20)5)28-29(7,8)23(2,3)4/h18-22,26H,9-17H2,1-8H3/t18-,19-,20+,21+,22-,24-,25-/m1/s1
• InChIKey: KLHAZJLARNXJKJ-NWLGIRGFSA-N
• XLogP: 6.55
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.74
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol (CID 53259772) is [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol.

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

The canonical SMILES for [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol is C[C@H](CCC[C@@]1(C)O[C@@H]1CO)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.

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

The InChIKey is KLHAZJLARNXJKJ-NWLGIRGFSA-N. The full InChI is InChI=1S/C25H48O3Si/c1-18(11-9-16-25(6)22(17-26)27-25)19-13-14-20-21(12-10-15-24(19,20)5)28-29(7,8)23(2,3)4/h18-22,26H,9-17H2,1-8H3/t18-,19-,20+,21+,22-,24-,25-/m1/s1.

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

[(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol has a molecular weight of 424.74 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-3-[(4R)-4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentyl]-3-methyloxiran-2-yl]methanol is sourced from PubChem (CID 53259772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).