(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol

C30H50O4S2Si — CID 135017917

About (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol

(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol (PubChem CID 135017917) has the molecular formula C30H50O4S2Si and a molecular weight of 566.95 g/mol. Its IUPAC name is (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol.

Molecular Properties

• Compound Name: (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
• PubChem CID: 135017917
• Molecular Formula: C30H50O4S2Si
• Molecular Weight: 566.95 g/mol
• Exact Mass: 566.29
• IUPAC Name: (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
• SMILES: C=CC(C)(C)C1(O)CC2(C[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCc3ccccc3)O1)SCCCS2
• InChI: InChI=1S/C30H50O4S2Si/c1-10-28(6,7)30(31)22-29(35-17-14-18-36-29)20-25(33-30)19-26(34-37(8,9)27(3,4)5)23(2)32-21-24-15-12-11-13-16-24/h10-13,15-16,23,25-26,31H,1,14,17-22H2,2-9H3/t23-,25-,26-,30?/m1/s1
• InChIKey: RISNMLVKJWBAGN-MNERSFFUSA-N
• XLogP: 8.02
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.95
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol?

The IUPAC name of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol (CID 135017917) is (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol.

What is the SMILES notation for (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol?

The canonical SMILES for (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol is C=CC(C)(C)C1(O)CC2(C[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCc3ccccc3)O1)SCCCS2.

What is the InChIKey of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol?

The InChIKey is RISNMLVKJWBAGN-MNERSFFUSA-N. The full InChI is InChI=1S/C30H50O4S2Si/c1-10-28(6,7)30(31)22-29(35-17-14-18-36-29)20-25(33-30)19-26(34-37(8,9)27(3,4)5)23(2)32-21-24-15-12-11-13-16-24/h10-13,15-16,23,25-26,31H,1,14,17-22H2,2-9H3/t23-,25-,26-,30?/m1/s1.

What are the key properties of (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol?

(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol has a molecular weight of 566.95 g/mol, XLogP of 8.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 135017917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).