[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate

C42H50O14S — CID 101426083

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 101426083) has the molecular formula C42H50O14S and a molecular weight of 810.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 101426083
• Molecular Formula: C42H50O14S
• Molecular Weight: 810.92 g/mol
• Exact Mass: 810.29
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@H](CS[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C42H50O14S/c1-26(43)48-24-33-36(52-27(2)44)38(53-28(3)45)40(54-29(4)46)42(56-33)57-25-34-35(49-21-30-15-9-6-10-16-30)37(50-22-31-17-11-7-12-18-31)39(41(47-5)55-34)51-23-32-19-13-8-14-20-32/h6-20,33-42H,21-25H2,1-5H3/t33-,34-,35-,36-,37+,38+,39-,40-,41+,42-/m1/s1
• InChIKey: YCOZCRVNJATBID-OHABZOMFSA-N
• XLogP: 4.93
• TPSA: 160.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.92
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate (CID 101426083) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate is CO[C@H]1O[C@H](CS[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is YCOZCRVNJATBID-OHABZOMFSA-N. The full InChI is InChI=1S/C42H50O14S/c1-26(43)48-24-33-36(52-27(2)44)38(53-28(3)45)40(54-29(4)46)42(56-33)57-25-34-35(49-21-30-15-9-6-10-16-30)37(50-22-31-17-11-7-12-18-31)39(41(47-5)55-34)51-23-32-19-13-8-14-20-32/h6-20,33-42H,21-25H2,1-5H3/t33-,34-,35-,36-,37+,38+,39-,40-,41+,42-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 810.92 g/mol, XLogP of 4.93, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101426083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).