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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate

C29H44N2O14 — CID 130466616

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-(nitromethyl)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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 130466616) has the molecular formula C29H44N2O14 and a molecular weight of 644.67 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-(nitromethyl)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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 130466616
• Molecular Formula: C29H44N2O14
• Molecular Weight: 644.67 g/mol
• Exact Mass: 644.28
• 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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCO[C@@H]1OC(C[N+](=O)[O-])[C@@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C29H44N2O14/c1-29(2,3)45-28(36)30-12-8-5-9-13-39-26-21(34)19(32)23(17(41-26)14-31(37)38)44-27-22(35)20(33)24-18(42-27)15-40-25(43-24)16-10-6-4-7-11-16/h4,6-7,10-11,17-27,32-35H,5,8-9,12-15H2,1-3H3,(H,30,36)/t17?,18?,19-,20-,21?,22?,23-,24+,25?,26-,27+/m1/s1
• InChIKey: AKHSARHKUHKCKJ-DHLYTCQWSA-N
• XLogP: 0.37
• TPSA: 217.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.67
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(nitromethyl)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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate (CID 130466616) 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-(nitromethyl)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-(nitromethyl)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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate is CC(C)(C)OC(=O)NCCCCCO[C@@H]1OC(C[N+](=O)[O-])[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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate?

The InChIKey is AKHSARHKUHKCKJ-DHLYTCQWSA-N. The full InChI is InChI=1S/C29H44N2O14/c1-29(2,3)45-28(36)30-12-8-5-9-13-39-26-21(34)19(32)23(17(41-26)14-31(37)38)44-27-22(35)20(33)24-18(42-27)15-40-25(43-24)16-10-6-4-7-11-16/h4,6-7,10-11,17-27,32-35H,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-(nitromethyl)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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 644.67 g/mol, XLogP of 0.37, 12 rotatable bonds, 5 hydrogen bond donors, and 14 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-(nitromethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 130466616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).