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

C26H46O7SSi — CID 134878945

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

(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one (PubChem CID 134878945) has the molecular formula C26H46O7SSi and a molecular weight of 530.80 g/mol. Its IUPAC name is (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one.

Molecular Properties

• Compound Name: (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
• PubChem CID: 134878945
• Molecular Formula: C26H46O7SSi
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.27
• IUPAC Name: (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one
• SMILES: COCO[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C(=O)C(C)CCCO)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H46O7SSi/c1-20(13-12-16-27)25(28)24(34(29,30)22-14-10-9-11-15-22)17-21(2)23(32-19-31-6)18-33-35(7,8)26(3,4)5/h9-11,14-15,20-21,23-24,27H,12-13,16-19H2,1-8H3/t20?,21-,23+,24?/m0/s1
• InChIKey: OWOJJTSSNOQYOP-IIMZJVOLSA-N
• XLogP: 4.84
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	4.84
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(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one?

The IUPAC name of (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one (CID 134878945) is (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one.

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

The canonical SMILES for (8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one is COCO[C@H](CO[Si](C)(C)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(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one?

The InChIKey is OWOJJTSSNOQYOP-IIMZJVOLSA-N. The full InChI is InChI=1S/C26H46O7SSi/c1-20(13-12-16-27)25(28)24(34(29,30)22-14-10-9-11-15-22)17-21(2)23(32-19-31-6)18-33-35(7,8)26(3,4)5/h9-11,14-15,20-21,23-24,27H,12-13,16-19H2,1-8H3/t20?,21-,23+,24?/m0/s1.

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

(8S,9S)-6-(benzenesulfonyl)-10-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one has a molecular weight of 530.80 g/mol, XLogP of 4.84, 16 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(dimethyl)silyl]oxy-1-hydroxy-9-(methoxymethoxy)-4,8-dimethyldecan-5-one is sourced from PubChem (CID 134878945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).