(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol

C30H46O4S2Si — CID 134928318

About (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol

(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol (PubChem CID 134928318) has the molecular formula C30H46O4S2Si and a molecular weight of 562.91 g/mol. Its IUPAC name is (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol.

Molecular Properties

• Compound Name: (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
• PubChem CID: 134928318
• Molecular Formula: C30H46O4S2Si
• Molecular Weight: 562.91 g/mol
• Exact Mass: 562.26
• IUPAC Name: (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
• SMILES: CC1(C)C(SCCCS)O[C@H](C[C@@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O
• InChI: InChI=1S/C30H46O4S2Si/c1-29(2,3)37(25-13-8-6-9-14-25,26-15-10-7-11-16-26)33-18-17-23(31)21-24-22-27(32)30(4,5)28(34-24)36-20-12-19-35/h6-11,13-16,23-24,27-28,31-32,35H,12,17-22H2,1-5H3/t23-,24+,27-,28?/m0/s1
• InChIKey: OMTNYCJEYHNMHV-ICOMTJTFSA-N
• XLogP: 5.26
• TPSA: 58.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.91
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol?

The IUPAC name of (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol (CID 134928318) is (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol.

What is the SMILES notation for (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol?

The canonical SMILES for (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol is CC1(C)C(SCCCS)O[C@H](C[C@@H](O)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O.

What is the InChIKey of (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol?

The InChIKey is OMTNYCJEYHNMHV-ICOMTJTFSA-N. The full InChI is InChI=1S/C30H46O4S2Si/c1-29(2,3)37(25-13-8-6-9-14-25,26-15-10-7-11-16-26)33-18-17-23(31)21-24-22-27(32)30(4,5)28(34-24)36-20-12-19-35/h6-11,13-16,23-24,27-28,31-32,35H,12,17-22H2,1-5H3/t23-,24+,27-,28?/m0/s1.

What are the key properties of (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol?

(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol has a molecular weight of 562.91 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol is sourced from PubChem (CID 134928318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).