N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C30H37NO12 — CID 163320756

About N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 163320756) has the molecular formula C30H37NO12 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• PubChem CID: 163320756
• Molecular Formula: C30H37NO12
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• SMILES: COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@@H]5CO[C@H](c6ccccc6)O[C@@H]5[C@H](O)[C@H]4O)[C@H]3O2)cc1
• InChI: InChI=1S/C30H37NO12/c1-15(32)31-21-26(25-20(39-29(21)36-3)14-38-28(42-25)17-9-11-18(35-2)12-10-17)43-30-23(34)22(33)24-19(40-30)13-37-27(41-24)16-7-5-4-6-8-16/h4-12,19-30,33-34H,13-14H2,1-3H3,(H,31,32)/t19-,20-,21-,22-,23-,24+,25+,26-,27+,28+,29+,30+/m1/s1
• InChIKey: DFMJNUYVDPPKQZ-SALZGFTISA-N
• XLogP: 0.93
• TPSA: 152.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The IUPAC name of N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 163320756) is N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

What is the SMILES notation for N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The canonical SMILES for N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@@H]5CO[C@H](c6ccccc6)O[C@@H]5[C@H](O)[C@H]4O)[C@H]3O2)cc1.

What is the InChIKey of N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The InChIKey is DFMJNUYVDPPKQZ-SALZGFTISA-N. The full InChI is InChI=1S/C30H37NO12/c1-15(32)31-21-26(25-20(39-29(21)36-3)14-38-28(42-25)17-9-11-18(35-2)12-10-17)43-30-23(34)22(33)24-19(40-30)13-37-27(41-24)16-7-5-4-6-8-16/h4-12,19-30,33-34H,13-14H2,1-3H3,(H,31,32)/t19-,20-,21-,22-,23-,24+,25+,26-,27+,28+,29+,30+/m1/s1.

What are the key properties of N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 603.62 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,6S,7R,8R,8aR)-8-[[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 163320756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).