(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol

C23H48O4Si — CID 88552319

About (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol

(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol (PubChem CID 88552319) has the molecular formula C23H48O4Si and a molecular weight of 422.76 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol
• PubChem CID: 88552319
• Molecular Formula: C23H48O4Si
• Molecular Weight: 422.76 g/mol
• Exact Mass: 422.37
• IUPAC Name: (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol
• SMILES: [2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(O)CC[C@@H]1[C@@H](CCCO)[C@@H](O)C[C@H]1C
• InChI: InChI=1S/C23H48O4Si/c1-18-17-22(26)21(12-10-15-24)20(18)14-13-19(25)11-8-7-9-16-27-28(5,6)23(2,3)4/h18-22,24-26H,7-17H2,1-6H3/t18-,19?,20+,21-,22+/m1/s1/i7D2,8D2,9D2
• InChIKey: UYFMXVMUDLAEAA-VGFRSBGNSA-N
• XLogP: 5.12
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol?

The IUPAC name of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol (CID 88552319) is (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol.

What is the SMILES notation for (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol?

The canonical SMILES for (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol is [2H]C([2H])(CO[Si](C)(C)C(C)(C)C)C([2H])([2H])C([2H])([2H])CC(O)CC[C@@H]1[C@@H](CCCO)[C@@H](O)C[C@H]1C.

What is the InChIKey of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol?

The InChIKey is UYFMXVMUDLAEAA-VGFRSBGNSA-N. The full InChI is InChI=1S/C23H48O4Si/c1-18-17-22(26)21(12-10-15-24)20(18)14-13-19(25)11-8-7-9-16-27-28(5,6)23(2,3)4/h18-22,24-26H,7-17H2,1-6H3/t18-,19?,20+,21-,22+/m1/s1/i7D2,8D2,9D2.

What are the key properties of (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol?

(1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol has a molecular weight of 422.76 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4R)-3-[8-[tert-butyl(dimethyl)silyl]oxy-5,5,6,6,7,7-hexadeuterio-3-hydroxyoctyl]-2-(3-hydroxypropyl)-4-methylcyclopentan-1-ol is sourced from PubChem (CID 88552319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).