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

C27H38O17S — CID 11977293

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11977293) has the molecular formula C27H38O17S and a molecular weight of 666.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 11977293
• Molecular Formula: C27H38O17S
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-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](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H38O17S/c1-11(28)36-9-18-20(37-12(2)29)23(40-15(5)32)25(42-17(7)34)27(44-18)45-10-19-21(38-13(3)30)22(39-14(4)31)24(41-16(6)33)26(35-8)43-19/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1
• InChIKey: CZSKWESKPFKTTM-OTEFYFLSSA-N
• XLogP: -0.03
• TPSA: 211.79 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate (CID 11977293) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-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](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is CZSKWESKPFKTTM-OTEFYFLSSA-N. The full InChI is InChI=1S/C27H38O17S/c1-11(28)36-9-18-20(37-12(2)29)23(40-15(5)32)25(42-17(7)34)27(44-18)45-10-19-21(38-13(3)30)22(39-14(4)31)24(41-16(6)33)26(35-8)43-19/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 666.65 g/mol, XLogP of -0.03, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11977293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).