[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate

C22H24N2O11 — CID 11576821

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24N2O11/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)22(35-18)23-8-7-15-9-16(24(29)30)5-6-17(15)23/h5-9,18-22H,10H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyVPGNVOSCQZPKLK-QMCAAQAGSA-N
MW492.44 g/mol
LogP1.81
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 11576821) has the molecular formula C22H24N2O11 and a molecular weight of 492.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate
PubChem CID11576821
Molecular FormulaC22H24N2O11
Molecular Weight492.44 g/mol
Exact Mass492.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H24N2O11/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)22(35-18)23-8-7-15-9-16(24(29)30)5-6-17(15)23/h5-9,18-22H,10H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyVPGNVOSCQZPKLK-QMCAAQAGSA-N
XLogP1.81
TPSA162.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate (CID 11576821) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2ccc3cc([N+](=O)[O-])ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
The InChIKey is VPGNVOSCQZPKLK-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H24N2O11/c1-11(25)31-10-18-19(32-12(2)26)20(33-13(3)27)21(34-14(4)28)22(35-18)23-8-7-15-9-16(24(29)30)5-6-17(15)23/h5-9,18-22H,10H2,1-4H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 492.44 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-nitroindol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11576821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).