methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate

C25H35NO11S — CID 640145

About methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate

methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (PubChem CID 640145) has the molecular formula C25H35NO11S and a molecular weight of 557.62 g/mol. Its IUPAC name is methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
• PubChem CID: 640145
• Molecular Formula: C25H35NO11S
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.19
• IUPAC Name: methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate
• SMILES: C=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OS(C)(=O)=O
• InChI: InChI=1S/C25H35NO11S/c1-4-14-33-25(28)26-20-22(37-38(3,29)30)21-18(16-34-23(36-21)17-11-7-5-8-12-17)35-24(20)32-15-10-6-9-13-19(27)31-2/h4-5,7-8,11-12,18,20-24H,1,6,9-10,13-16H2,2-3H3,(H,26,28)/t18-,20-,21-,22-,23+,24-/m1/s1
• InChIKey: YZIGUQVZBODXCZ-RAOIPHCUSA-N
• XLogP: 2.20
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?

The IUPAC name of methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate (CID 640145) is methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate.

What is the SMILES notation for methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?

The canonical SMILES for methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is C=CCOC(=O)N[C@H]1[C@H](OCCCCCC(=O)OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OS(C)(=O)=O.

What is the InChIKey of methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?

The InChIKey is YZIGUQVZBODXCZ-RAOIPHCUSA-N. The full InChI is InChI=1S/C25H35NO11S/c1-4-14-33-25(28)26-20-22(37-38(3,29)30)21-18(16-34-23(36-21)17-11-7-5-8-12-17)35-24(20)32-15-10-6-9-13-19(27)31-2/h4-5,7-8,11-12,18,20-24H,1,6,9-10,13-16H2,2-3H3,(H,26,28)/t18-,20-,21-,22-,23+,24-/m1/s1.

What are the key properties of methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate?

methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate has a molecular weight of 557.62 g/mol, XLogP of 2.20, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S,4aR,6R,7R,8R,8aR)-8-methylsulfonyloxy-2-phenyl-7-(prop-2-enoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexanoate is sourced from PubChem (CID 640145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).