[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate

C19H21ClN2O11 — CID 142216379

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H]1OC(C)=O
InChIInChI=1S/C19H21ClN2O11/c1-8(24)30-15-14(7-23)33-19(17(32-10(3)26)16(15)31-9(2)25)21-18(27)12-5-4-11(22(28)29)6-13(12)20/h4-6,14-17,19,23H,7H2,1-3H3,(H,21,27)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyYPZXCWIPJKSJRN-OGJJZOIMSA-N
MW488.83 g/mol
LogP0.49
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 142216379) has the molecular formula C19H21ClN2O11 and a molecular weight of 488.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID142216379
Molecular FormulaC19H21ClN2O11
Molecular Weight488.83 g/mol
Exact Mass488.08
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H]1OC(C)=O
InChIInChI=1S/C19H21ClN2O11/c1-8(24)30-15-14(7-23)33-19(17(32-10(3)26)16(15)31-9(2)25)21-18(27)12-5-4-11(22(28)29)6-13(12)20/h4-6,14-17,19,23H,7H2,1-3H3,(H,21,27)/t14-,15-,16+,17-,19-/m1/s1
InChIKeyYPZXCWIPJKSJRN-OGJJZOIMSA-N
XLogP0.49
TPSA180.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.83
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate (CID 142216379) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)O[C@H](CO)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is YPZXCWIPJKSJRN-OGJJZOIMSA-N. The full InChI is InChI=1S/C19H21ClN2O11/c1-8(24)30-15-14(7-23)33-19(17(32-10(3)26)16(15)31-9(2)25)21-18(27)12-5-4-11(22(28)29)6-13(12)20/h4-6,14-17,19,23H,7H2,1-3H3,(H,21,27)/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 488.83 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2-chloro-4-nitrobenzoyl)amino]-2-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 142216379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).