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

C24H46O2Si — CID 57298743

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

(1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 57298743) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

• Compound Name: (1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• PubChem CID: 57298743
• Molecular Formula: C24H46O2Si
• Molecular Weight: 394.72 g/mol
• Exact Mass: 394.33
• IUPAC Name: (1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
• SMILES: C=C(C)C[C@H](CC(C)[C@H]1CC[C@H]2[C@H](O)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C24H46O2Si/c1-17(2)15-19(26-27(8,9)23(4,5)6)16-18(3)20-12-13-21-22(25)11-10-14-24(20,21)7/h18-22,25H,1,10-16H2,2-9H3/t18?,19-,20-,21+,22-,24-/m1/s1
• InChIKey: YYQVFBPFDNRRQH-JPEQIOACSA-N
• XLogP: 6.95
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.72
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of (1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 57298743) is (1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

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

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

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

The InChIKey is YYQVFBPFDNRRQH-JPEQIOACSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-17(2)15-19(26-27(8,9)23(4,5)6)16-18(3)20-12-13-21-22(25)11-10-14-24(20,21)7/h18-22,25H,1,10-16H2,2-9H3/t18?,19-,20-,21+,22-,24-/m1/s1.

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

(1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 394.72 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,4R,7aR)-1-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-6-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 57298743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).