[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C33H44F3NO15S — CID 122378863

About [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 122378863) has the molecular formula C33H44F3NO15S and a molecular weight of 783.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
• PubChem CID: 122378863
• Molecular Formula: C33H44F3NO15S
• Molecular Weight: 783.77 g/mol
• Exact Mass: 783.24
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
• SMILES: CO[C@@]1(C)O[C@@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)C(F)(F)F)[C@@H](Sc3ccc(C)cc3)O[C@H](CO)[C@H]2O[C@]1(C)OC
• InChI: InChI=1S/C33H44F3NO15S/c1-15-9-11-19(12-10-15)53-29-27(26-24(20(13-38)49-29)51-31(5,43-7)32(6,44-8)52-26)50-28-22(37-30(42)33(34,35)36)25(47-18(4)41)23(46-17(3)40)21(48-28)14-45-16(2)39/h9-12,20-29,38H,13-14H2,1-8H3,(H,37,42)/t20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,31+,32+/m1/s1
• InChIKey: JQWVTLDHUABFNZ-GHCCFEJOSA-N
• XLogP: 1.90
• TPSA: 192.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.77
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 122378863) is [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CO[C@@]1(C)O[C@@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)C(F)(F)F)[C@@H](Sc3ccc(C)cc3)O[C@H](CO)[C@H]2O[C@]1(C)OC.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?

The InChIKey is JQWVTLDHUABFNZ-GHCCFEJOSA-N. The full InChI is InChI=1S/C33H44F3NO15S/c1-15-9-11-19(12-10-15)53-29-27(26-24(20(13-38)49-29)51-31(5,43-7)32(6,44-8)52-26)50-28-22(37-30(42)33(34,35)36)25(47-18(4)41)23(46-17(3)40)21(48-28)14-45-16(2)39/h9-12,20-29,38H,13-14H2,1-8H3,(H,37,42)/t20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,31+,32+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 783.77 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4aR,5R,7R,8S,8aS)-5-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-7-(4-methylphenyl)sulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122378863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).