[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

C25H48O2Si — CID 10669203

About [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol (PubChem CID 10669203) has the molecular formula C25H48O2Si and a molecular weight of 408.74 g/mol. Its IUPAC name is [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol.

Molecular Properties

• Compound Name: [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• PubChem CID: 10669203
• Molecular Formula: C25H48O2Si
• Molecular Weight: 408.74 g/mol
• Exact Mass: 408.34
• IUPAC Name: [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• SMILES: CC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C25H48O2Si/c1-18(2)28(19(3)4,20(5)6)27-16-15-24(8)21(7)13-14-25(9)22(17-26)11-10-12-23(24)25/h11,18-21,23,26H,10,12-17H2,1-9H3/t21-,23+,24-,25-/m1/s1
• InChIKey: OWUHFYOGBSCYPI-RVFVQDDPSA-N
• XLogP: 7.34
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.74
LogP ≤ 5	7.34
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 [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

The IUPAC name of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol (CID 10669203) is [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol.

What is the SMILES notation for [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

The canonical SMILES for [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is CC(C)[Si](OCC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]12)(C(C)C)C(C)C.

What is the InChIKey of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

The InChIKey is OWUHFYOGBSCYPI-RVFVQDDPSA-N. The full InChI is InChI=1S/C25H48O2Si/c1-18(2)28(19(3)4,20(5)6)27-16-15-24(8)21(7)13-14-25(9)22(17-26)11-10-12-23(24)25/h11,18-21,23,26H,10,12-17H2,1-9H3/t21-,23+,24-,25-/m1/s1.

What are the key properties of [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol?

[(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol has a molecular weight of 408.74 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,5R,6R,8aS)-5,6,8a-trimethyl-5-[2-tri(propan-2-yl)silyloxyethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol is sourced from PubChem (CID 10669203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).