(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

C25H44O3Si — CID 90284044

About (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol

(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (PubChem CID 90284044) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.

Molecular Properties

• Compound Name: (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
• PubChem CID: 90284044
• Molecular Formula: C25H44O3Si
• Molecular Weight: 420.71 g/mol
• Exact Mass: 420.31
• IUPAC Name: (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
• SMILES: C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CCO3)[C@H]2[C@@H](O)C1
• InChI: InChI=1S/C25H44O3Si/c1-17-14-19-9-8-18(2)22(24(19)23(26)15-17)11-10-20-16-21(12-13-27-20)28-29(6,7)25(3,4)5/h8-9,14,17-18,20-24,26H,10-13,15-16H2,1-7H3/t17-,18-,20+,21+,22-,23-,24-/m0/s1
• InChIKey: GMJZUTBAVLWVTQ-GRPCJXQRSA-N
• XLogP: 6.10
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?

The IUPAC name of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol (CID 90284044) is (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol.

What is the SMILES notation for (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?

The canonical SMILES for (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CCO3)[C@H]2[C@@H](O)C1.

What is the InChIKey of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?

The InChIKey is GMJZUTBAVLWVTQ-GRPCJXQRSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-17-14-19-9-8-18(2)22(24(19)23(26)15-17)11-10-20-16-21(12-13-27-20)28-29(6,7)25(3,4)5/h8-9,14,17-18,20-24,26H,10-13,15-16H2,1-7H3/t17-,18-,20+,21+,22-,23-,24-/m0/s1.

What are the key properties of (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol?

(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol has a molecular weight of 420.71 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol is sourced from PubChem (CID 90284044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).