2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol

C21H40O2Si — CID 10618019

About 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol

2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol (PubChem CID 10618019) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
• PubChem CID: 10618019
• Molecular Formula: C21H40O2Si
• Molecular Weight: 352.64 g/mol
• Exact Mass: 352.28
• IUPAC Name: 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
• SMILES: CC1=C2C[C@H](C(C)(C)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1
• InChI: InChI=1S/C21H40O2Si/c1-15-11-10-12-21(7)17(15)13-16(20(5,6)22)14-18(21)23-24(8,9)19(2,3)4/h16,18,22H,10-14H2,1-9H3/t16-,18-,21-/m0/s1
• InChIKey: GNAGSDAYNHLGKS-MDKPJZGXSA-N
• XLogP: 6.06
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.64
LogP ≤ 5	6.06
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 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol?

The IUPAC name of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol (CID 10618019) is 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol.

What is the SMILES notation for 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol?

The canonical SMILES for 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol is CC1=C2C[C@H](C(C)(C)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CCC1.

What is the InChIKey of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol?

The InChIKey is GNAGSDAYNHLGKS-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-15-11-10-12-21(7)17(15)13-16(20(5,6)22)14-18(21)23-24(8,9)19(2,3)4/h16,18,22H,10-14H2,1-9H3/t16-,18-,21-/m0/s1.

What are the key properties of 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol?

2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol has a molecular weight of 352.64 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol is sourced from PubChem (CID 10618019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).