tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate

C26H37NO14 — CID 129448262

About tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate

tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate (PubChem CID 129448262) has the molecular formula C26H37NO14 and a molecular weight of 587.58 g/mol. Its IUPAC name is tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate
• PubChem CID: 129448262
• Molecular Formula: C26H37NO14
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.22
• IUPAC Name: tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate
• SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C(C)=CC[C@H](C(=O)OC(C)(C)C)[C@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H37NO14/c1-12-9-10-17(24(32)41-26(6,7)8)19(27(33)34)20(12)40-25-23(38-16(5)31)22(37-15(4)30)21(36-14(3)29)18(39-25)11-35-13(2)28/h9,17-23,25H,10-11H2,1-8H3/t17-,18-,19+,20+,21-,22+,23-,25+/m0/s1
• InChIKey: IWIRVEKMPPWBIM-SITHFPPRSA-N
• XLogP: 1.41
• TPSA: 193.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate?

The IUPAC name of tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate (CID 129448262) is tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate?

The canonical SMILES for tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate is CC(=O)OC[C@@H]1O[C@H](O[C@@H]2C(C)=CC[C@H](C(=O)OC(C)(C)C)[C@H]2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate?

The InChIKey is IWIRVEKMPPWBIM-SITHFPPRSA-N. The full InChI is InChI=1S/C26H37NO14/c1-12-9-10-17(24(32)41-26(6,7)8)19(27(33)34)20(12)40-25-23(38-16(5)31)22(37-15(4)30)21(36-14(3)29)18(39-25)11-35-13(2)28/h9,17-23,25H,10-11H2,1-8H3/t17-,18-,19+,20+,21-,22+,23-,25+/m0/s1.

What are the key properties of tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate?

tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate has a molecular weight of 587.58 g/mol, XLogP of 1.41, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R,6R)-4-methyl-6-nitro-5-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129448262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).