[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C21H40O2Si — CID 10405780

About [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 10405780) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

• Compound Name: [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
• PubChem CID: 10405780
• Molecular Formula: C21H40O2Si
• Molecular Weight: 352.64 g/mol
• Exact Mass: 352.28
• IUPAC Name: [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
• SMILES: CC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](CO)[C@@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C21H40O2Si/c1-14(2)24(15(3)4,16(5)6)23-20-10-8-9-18-12-11-17(7)19(13-22)21(18)20/h11-12,14-22H,8-10,13H2,1-7H3/t17-,18+,19+,20-,21-/m0/s1
• InChIKey: BNRUWIZMEBUHHR-ZPAWYTMASA-N
• XLogP: 5.78
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.64
LogP ≤ 5	5.78
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,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

The IUPAC name of [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 10405780) is [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

What is the SMILES notation for [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

The canonical SMILES for [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is CC(C)[Si](O[C@H]1CCC[C@@H]2C=C[C@H](C)[C@@H](CO)[C@@H]12)(C(C)C)C(C)C.

What is the InChIKey of [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

The InChIKey is BNRUWIZMEBUHHR-ZPAWYTMASA-N. The full InChI is InChI=1S/C21H40O2Si/c1-14(2)24(15(3)4,16(5)6)23-20-10-8-9-18-12-11-17(7)19(13-22)21(18)20/h11-12,14-22H,8-10,13H2,1-7H3/t17-,18+,19+,20-,21-/m0/s1.

What are the key properties of [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

[(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 352.64 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 10405780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).