[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C31H46O17S2 — CID 10996299

About [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10996299) has the molecular formula C31H46O17S2 and a molecular weight of 754.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10996299
• Molecular Formula: C31H46O17S2
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.22
• IUPAC Name: [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@H](O[C@@H]2O[C@H](CSCCCCSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H46O17S2/c1-15(32)40-13-22-24(26(42-17(3)34)28(44-19(5)36)30(39-8)46-22)48-31-29(45-20(6)37)27(43-18(4)35)25(41-16(2)33)23(47-31)14-49-11-9-10-12-50-21(7)38/h22-31H,9-14H2,1-8H3/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31+/m1/s1
• InChIKey: YERVKAZDDYULJE-VBEVKOTHSA-N
• XLogP: 1.48
• TPSA: 211.79 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 10996299) is [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@H](O[C@@H]2O[C@H](CSCCCCSC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is YERVKAZDDYULJE-VBEVKOTHSA-N. The full InChI is InChI=1S/C31H46O17S2/c1-15(32)40-13-22-24(26(42-17(3)34)28(44-19(5)36)30(39-8)46-22)48-31-29(45-20(6)37)27(43-18(4)35)25(41-16(2)33)23(47-31)14-49-11-9-10-12-50-21(7)38/h22-31H,9-14H2,1-8H3/t22-,23-,24+,25+,26+,27+,28-,29-,30-,31+/m1/s1.

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

[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 754.83 g/mol, XLogP of 1.48, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-acetylsulfanylbutylsulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10996299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).