tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C29H45NO13 — CID 130466606

About tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 130466606) has the molecular formula C29H45NO13 and a molecular weight of 615.67 g/mol. Its IUPAC name is tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 130466606
• Molecular Formula: C29H45NO13
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.29
• IUPAC Name: tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C29H45NO13/c1-29(2,3)43-28(36)30-12-8-5-9-13-37-26-21(34)19(32)23(17(14-31)39-26)42-27-22(35)20(33)24-18(40-27)15-38-25(41-24)16-10-6-4-7-11-16/h4,6-7,10-11,17-27,31-35H,5,8-9,12-15H2,1-3H3,(H,30,36)/t17?,18?,19-,20-,21?,22?,23-,24+,25?,26-,27+/m1/s1
• InChIKey: VMTBUHROMMAOIL-DHLYTCQWSA-N
• XLogP: 0.08
• TPSA: 194.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 130466606) is tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is CC(C)(C)OC(=O)NCCCCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The InChIKey is VMTBUHROMMAOIL-DHLYTCQWSA-N. The full InChI is InChI=1S/C29H45NO13/c1-29(2,3)43-28(36)30-12-8-5-9-13-37-26-21(34)19(32)23(17(14-31)39-26)42-27-22(35)20(33)24-18(40-27)15-38-25(41-24)16-10-6-4-7-11-16/h4,6-7,10-11,17-27,31-35H,5,8-9,12-15H2,1-3H3,(H,30,36)/t17?,18?,19-,20-,21?,22?,23-,24+,25?,26-,27+/m1/s1.

What are the key properties of tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 615.67 g/mol, XLogP of 0.08, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 130466606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).