[4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

C34H42N2O14 — CID 90394026

About [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate

[4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 90394026) has the molecular formula C34H42N2O14 and a molecular weight of 702.71 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 90394026
• Molecular Formula: C34H42N2O14
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.26
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)Oc1c(CO)cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC
• InChI: InChI=1S/C34H42N2O14/c1-15-43-13-24-31(47-15)27(38)28(39)33(48-24)49-30-19-10-22-21(45-14-46-22)9-18(19)25(26-20(30)12-44-32(26)40)16-7-17(11-37)29(23(8-16)42-4)50-34(41)36(3)6-5-35-2/h7-10,15,20,24-28,30-31,33,35,37-39H,5-6,11-14H2,1-4H3/t15?,20-,24?,25+,26-,27?,28?,30+,31?,33?/m0/s1
• InChIKey: NGUPHUBQLXKVJI-NJBJPVMWSA-N
• XLogP: 0.77
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 90394026) is [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1c(CO)cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC.

What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is NGUPHUBQLXKVJI-NJBJPVMWSA-N. The full InChI is InChI=1S/C34H42N2O14/c1-15-43-13-24-31(47-15)27(38)28(39)33(48-24)49-30-19-10-22-21(45-14-46-22)9-18(19)25(26-20(30)12-44-32(26)40)16-7-17(11-37)29(23(8-16)42-4)50-34(41)36(3)6-5-35-2/h7-10,15,20,24-28,30-31,33,35,37-39H,5-6,11-14H2,1-4H3/t15?,20-,24?,25+,26-,27?,28?,30+,31?,33?/m0/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate?

[4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 702.71 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2-(hydroxymethyl)-6-methoxyphenyl] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 90394026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).