[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate

C19H21BrN2O9 — CID 129439996

About [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate (PubChem CID 129439996) has the molecular formula C19H21BrN2O9 and a molecular weight of 501.29 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate
• PubChem CID: 129439996
• Molecular Formula: C19H21BrN2O9
• Molecular Weight: 501.29 g/mol
• Exact Mass: 500.04
• IUPAC Name: [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N2CCc3cc(Br)c([N+](=O)[O-])cc32)OC[C@H]1OC(C)=O
• InChI: InChI=1S/C19H21BrN2O9/c1-9(23)29-16-8-28-19(18(31-11(3)25)17(16)30-10(2)24)21-5-4-12-6-13(20)15(22(26)27)7-14(12)21/h6-7,16-19H,4-5,8H2,1-3H3/t16-,17+,18+,19+/m1/s1
• InChIKey: PXOPQAZZHOFEKR-XWSJACJDSA-N
• XLogP: 1.87
• TPSA: 134.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.29
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate (CID 129439996) is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](N2CCc3cc(Br)c([N+](=O)[O-])cc32)OC[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate?

The InChIKey is PXOPQAZZHOFEKR-XWSJACJDSA-N. The full InChI is InChI=1S/C19H21BrN2O9/c1-9(23)29-16-8-28-19(18(31-11(3)25)17(16)30-10(2)24)21-5-4-12-6-13(20)15(22(26)27)7-14(12)21/h6-7,16-19H,4-5,8H2,1-3H3/t16-,17+,18+,19+/m1/s1.

What are the key properties of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate?

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate has a molecular weight of 501.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)oxan-3-yl] acetate is sourced from PubChem (CID 129439996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).