[(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

C27H52O4Si — CID 11167282

About [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol

[(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (PubChem CID 11167282) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

Molecular Properties

• Compound Name: [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
• PubChem CID: 11167282
• Molecular Formula: C27H52O4Si
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.36
• IUPAC Name: [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol
• SMILES: CCOC(C)OC[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C27H52O4Si/c1-11-29-22(10)30-16-25-21(9)14-23-26(13-12-20(8)27(23)24(25)15-28)31-32(17(2)3,18(4)5)19(6)7/h14,17-20,22-28H,11-13,15-16H2,1-10H3/t20-,22?,23-,24+,25+,26-,27+/m0/s1
• InChIKey: JKVOOCHLGOHJQA-FVOSLQJASA-N
• XLogP: 6.79
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.80
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

The IUPAC name of [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol (CID 11167282) is [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol.

What is the SMILES notation for [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

The canonical SMILES for [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is CCOC(C)OC[C@@H]1C(C)=C[C@@H]2[C@H]([C@@H]1CO)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

The InChIKey is JKVOOCHLGOHJQA-FVOSLQJASA-N. The full InChI is InChI=1S/C27H52O4Si/c1-11-29-22(10)30-16-25-21(9)14-23-26(13-12-20(8)27(23)24(25)15-28)31-32(17(2)3,18(4)5)19(6)7/h14,17-20,22-28H,11-13,15-16H2,1-10H3/t20-,22?,23-,24+,25+,26-,27+/m0/s1.

What are the key properties of [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol?

[(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol has a molecular weight of 468.80 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4aS,5S,8S,8aS)-2-(1-ethoxyethoxymethyl)-3,8-dimethyl-5-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 11167282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).