(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one

C52H70O9SSi — CID 14262211

About (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one

(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one (PubChem CID 14262211) has the molecular formula C52H70O9SSi and a molecular weight of 899.28 g/mol. Its IUPAC name is (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one.

Molecular Properties

• Compound Name: (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
• PubChem CID: 14262211
• Molecular Formula: C52H70O9SSi
• Molecular Weight: 899.28 g/mol
• Exact Mass: 898.45
• IUPAC Name: (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one
• SMILES: CO[C@H]1O[C@H](C(=O)C([C@@H](C)C/C(C)=C/[C@@H](COCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C
• InChI: InChI=1S/C52H70O9SSi/c1-38(31-44(36-57-33-41-22-14-10-15-23-41)47(59-35-43-26-18-12-19-27-43)37-58-34-42-24-16-11-17-25-42)30-39(2)50(62(54,55)45-28-20-13-21-29-45)48(53)49-46(32-40(3)51(56-7)60-49)61-63(8,9)52(4,5)6/h10-29,31,39-40,44,46-47,49-51H,30,32-37H2,1-9H3/b38-31+/t39-,40+,44-,46-,47+,49-,50?,51-/m0/s1
• InChIKey: CNUNVAYWSDGYEY-YVABRWASSA-N
• XLogP: 10.79
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.28
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?

The IUPAC name of (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one (CID 14262211) is (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one.

What is the SMILES notation for (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?

The canonical SMILES for (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one is CO[C@H]1O[C@H](C(=O)C([C@@H](C)C/C(C)=C/[C@@H](COCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)S(=O)(=O)c2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C.

What is the InChIKey of (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?

The InChIKey is CNUNVAYWSDGYEY-YVABRWASSA-N. The full InChI is InChI=1S/C52H70O9SSi/c1-38(31-44(36-57-33-41-22-14-10-15-23-41)47(59-35-43-26-18-12-19-27-43)37-58-34-42-24-16-11-17-25-42)30-39(2)50(62(54,55)45-28-20-13-21-29-45)48(53)49-46(32-40(3)51(56-7)60-49)61-63(8,9)52(4,5)6/h10-29,31,39-40,44,46-47,49-51H,30,32-37H2,1-9H3/b38-31+/t39-,40+,44-,46-,47+,49-,50?,51-/m0/s1.

What are the key properties of (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one?

(E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one has a molecular weight of 899.28 g/mol, XLogP of 10.79, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,7S,8S)-2-(benzenesulfonyl)-1-[(2S,3S,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5-methyloxan-2-yl]-3,5-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)non-5-en-1-one is sourced from PubChem (CID 14262211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).