(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one

C36H50O7SSi — CID 10461971

About (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one

(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one (PubChem CID 10461971) has the molecular formula C36H50O7SSi and a molecular weight of 654.94 g/mol. Its IUPAC name is (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one.

Molecular Properties

• Compound Name: (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
• PubChem CID: 10461971
• Molecular Formula: C36H50O7SSi
• Molecular Weight: 654.94 g/mol
• Exact Mass: 654.30
• IUPAC Name: (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
• SMILES: COCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CC(C(=O)C(C)CCCO)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H50O7SSi/c1-28(17-16-24-37)35(38)34(44(39,40)30-18-10-7-11-19-30)25-29(2)33(42-27-41-6)26-43-45(36(3,4)5,31-20-12-8-13-21-31)32-22-14-9-15-23-32/h7-15,18-23,28-29,33-34,37H,16-17,24-27H2,1-6H3/t28?,29-,33+,34?/m0/s1
• InChIKey: QTSBJGNCJGJQGI-APUBPUAOSA-N
• XLogP: 5.40
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one?

The IUPAC name of (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one (CID 10461971) is (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one.

What is the SMILES notation for (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one?

The canonical SMILES for (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one is COCO[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](C)CC(C(=O)C(C)CCCO)S(=O)(=O)c1ccccc1.

What is the InChIKey of (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one?

The InChIKey is QTSBJGNCJGJQGI-APUBPUAOSA-N. The full InChI is InChI=1S/C36H50O7SSi/c1-28(17-16-24-37)35(38)34(44(39,40)30-18-10-7-11-19-30)25-29(2)33(42-27-41-6)26-43-45(36(3,4)5,31-20-12-8-13-21-31)32-22-14-9-15-23-32/h7-15,18-23,28-29,33-34,37H,16-17,24-27H2,1-6H3/t28?,29-,33+,34?/m0/s1.

What are the key properties of (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one?

(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one has a molecular weight of 654.94 g/mol, XLogP of 5.40, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one is sourced from PubChem (CID 10461971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).