[(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate

C30H39NO15 — CID 67798158

About [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate (PubChem CID 67798158) has the molecular formula C30H39NO15 and a molecular weight of 653.63 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 67798158
• Molecular Formula: C30H39NO15
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.23
• IUPAC Name: [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate
• SMILES: CNC(=O)CO[C@H]1C[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O1
• InChI: InChI=1S/C30H39NO15/c1-15(32)37-12-21-25(20(40-16(2)33)11-24(43-21)38-14-23(36)31-5)45-30-28(42-18(4)35)27(41-17(3)34)26-22(44-30)13-39-29(46-26)19-9-7-6-8-10-19/h6-10,20-22,24-30H,11-14H2,1-5H3,(H,31,36)/t20-,21-,22-,24-,25+,26+,27+,28-,29?,30+/m1/s1
• InChIKey: LXJSYBSUVWJNCM-OIDPWSIESA-N
• XLogP: 0.45
• TPSA: 189.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
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,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate (CID 67798158) is [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate is CNC(=O)CO[C@H]1C[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](COC(C)=O)O1.

What is the InChIKey of [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

The InChIKey is LXJSYBSUVWJNCM-OIDPWSIESA-N. The full InChI is InChI=1S/C30H39NO15/c1-15(32)37-12-21-25(20(40-16(2)33)11-24(43-21)38-14-23(36)31-5)45-30-28(42-18(4)35)27(41-17(3)34)26-22(44-30)13-39-29(46-26)19-9-7-6-8-10-19/h6-10,20-22,24-30H,11-14H2,1-5H3,(H,31,36)/t20-,21-,22-,24-,25+,26+,27+,28-,29?,30+/m1/s1.

What are the key properties of [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate has a molecular weight of 653.63 g/mol, XLogP of 0.45, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6R)-3-[[(4aR,6S,7R,8S,8aS)-7,8-diacetyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-acetyloxy-6-[2-(methylamino)-2-oxoethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67798158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).