prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate

C34H59NO10Si3 — CID 87644079

About prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate (PubChem CID 87644079) has the molecular formula C34H59NO10Si3 and a molecular weight of 726.10 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate
• PubChem CID: 87644079
• Molecular Formula: C34H59NO10Si3
• Molecular Weight: 726.10 g/mol
• Exact Mass: 725.34
• IUPAC Name: prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate
• SMILES: C=CCOC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H59NO10Si3/c1-17-20-40-30(37)28-26(43-46(11,12)32(2,3)4)27(44-47(13,14)33(5,6)7)29(45-48(15,16)34(8,9)10)31(42-28)41-25-19-18-24(35(38)39)21-23(25)22-36/h17-19,21-22,26-29,31H,1,20H2,2-16H3/t26-,27+,28+,29-,31-/m1/s1
• InChIKey: ZVRPHGOSTDJWMZ-UJPMWDSZSA-N
• XLogP: 8.41
• TPSA: 132.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.10
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate (CID 87644079) is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate is C=CCOC(=O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate?

The InChIKey is ZVRPHGOSTDJWMZ-UJPMWDSZSA-N. The full InChI is InChI=1S/C34H59NO10Si3/c1-17-20-40-30(37)28-26(43-46(11,12)32(2,3)4)27(44-47(13,14)33(5,6)7)29(45-48(15,16)34(8,9)10)31(42-28)41-25-19-18-24(35(38)39)21-23(25)22-36/h17-19,21-22,26-29,31H,1,20H2,2-16H3/t26-,27+,28+,29-,31-/m1/s1.

What are the key properties of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate?

prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate has a molecular weight of 726.10 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-(2-formyl-4-nitrophenoxy)oxane-2-carboxylate is sourced from PubChem (CID 87644079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).