[(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C55H60O10S — CID 146030621

About [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 146030621) has the molecular formula C55H60O10S and a molecular weight of 913.14 g/mol. Its IUPAC name is [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

• Compound Name: [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• PubChem CID: 146030621
• Molecular Formula: C55H60O10S
• Molecular Weight: 913.14 g/mol
• Exact Mass: 912.39
• IUPAC Name: [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• SMILES: CS[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C55H60O10S/c1-66-55-53(51(61-37-44-28-16-6-17-29-44)49(59-35-42-24-12-4-13-25-42)47(64-55)39-57-33-40-20-8-2-9-21-40)65-54-52(62-38-45-30-18-7-19-31-45)50(60-36-43-26-14-5-15-27-43)48(46(32-56)63-54)58-34-41-22-10-3-11-23-41/h2-31,46-56H,32-39H2,1H3/t46?,47?,48-,49-,50-,51-,52?,53?,54-,55-/m0/s1
• InChIKey: QWYQUUMVZZVLBK-DVACAPNWSA-N
• XLogP: 9.32
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.14
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The IUPAC name of [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 146030621) is [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

What is the SMILES notation for [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The canonical SMILES for [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CS[C@@H]1OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The InChIKey is QWYQUUMVZZVLBK-DVACAPNWSA-N. The full InChI is InChI=1S/C55H60O10S/c1-66-55-53(51(61-37-44-28-16-6-17-29-44)49(59-35-42-24-12-4-13-25-42)47(64-55)39-57-33-40-20-8-2-9-21-40)65-54-52(62-38-45-30-18-7-19-31-45)50(60-36-43-26-14-5-15-27-43)48(46(32-56)63-54)58-34-41-22-10-3-11-23-41/h2-31,46-56H,32-39H2,1H3/t46?,47?,48-,49-,50-,51-,52?,53?,54-,55-/m0/s1.

What are the key properties of [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

[(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 913.14 g/mol, XLogP of 9.32, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-6-[(2S,4S,5S)-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 146030621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).