methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate

C39H62O10SSi — CID 23631299

About methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate

methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate (PubChem CID 23631299) has the molecular formula C39H62O10SSi and a molecular weight of 751.07 g/mol. Its IUPAC name is methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate.

Molecular Properties

• Compound Name: methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate
• PubChem CID: 23631299
• Molecular Formula: C39H62O10SSi
• Molecular Weight: 751.07 g/mol
• Exact Mass: 750.38
• IUPAC Name: methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate
• SMILES: COCO[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)C(C)(OC(C)=O)C(CC[C@H](C)CC(=O)OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C39H62O10SSi/c1-29(25-36(41)45-9)22-23-35(50(42,43)33-20-16-13-17-21-33)39(7,49-31(3)40)37(46-27-32-18-14-12-15-19-32)34(47-28-44-8)24-30(2)26-48-51(10,11)38(4,5)6/h12-21,29-30,34-35,37H,22-28H2,1-11H3/t29-,30+,34-,35?,37+,39?/m0/s1
• InChIKey: SKTGHCNNOJTITI-JLOZWOFPSA-N
• XLogP: 7.75
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.07
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate?

The IUPAC name of methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate (CID 23631299) is methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate.

What is the SMILES notation for methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate?

The canonical SMILES for methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate is COCO[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)C(C)(OC(C)=O)C(CC[C@H](C)CC(=O)OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate?

The InChIKey is SKTGHCNNOJTITI-JLOZWOFPSA-N. The full InChI is InChI=1S/C39H62O10SSi/c1-29(25-36(41)45-9)22-23-35(50(42,43)33-20-16-13-17-21-33)39(7,49-31(3)40)37(46-27-32-18-14-12-15-19-32)34(47-28-44-8)24-30(2)26-48-51(10,11)38(4,5)6/h12-21,29-30,34-35,37H,22-28H2,1-11H3/t29-,30+,34-,35?,37+,39?/m0/s1.

What are the key properties of methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate?

methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate has a molecular weight of 751.07 g/mol, XLogP of 7.75, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,8R,9S,11R)-7-acetyloxy-6-(benzenesulfonyl)-12-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-3,7,11-trimethyl-8-phenylmethoxydodecanoate is sourced from PubChem (CID 23631299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).