[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate

C27H25N3O11 — CID 101348760

IUPAC[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H25N3O11/c1-38-27-22(28-19-13-12-18(29(34)35)14-20(19)30(36)37)24(41-26(33)17-10-6-3-7-11-17)23(21(15-31)39-27)40-25(32)16-8-4-2-5-9-16/h2-14,21-24,27-28,31H,15H2,1H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyFMHQSVOWKCXXQO-XMPCBSOPSA-N
MW567.51 g/mol
LogP3.10
Rot. Bonds10

About [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate

[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (PubChem CID 101348760) has the molecular formula C27H25N3O11 and a molecular weight of 567.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
PubChem CID101348760
Molecular FormulaC27H25N3O11
Molecular Weight567.51 g/mol
Exact Mass567.15
IUPAC Name[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C27H25N3O11/c1-38-27-22(28-19-13-12-18(29(34)35)14-20(19)30(36)37)24(41-26(33)17-10-6-3-7-11-17)23(21(15-31)39-27)40-25(32)16-8-4-2-5-9-16/h2-14,21-24,27-28,31H,15H2,1H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyFMHQSVOWKCXXQO-XMPCBSOPSA-N
XLogP3.10
TPSA189.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate (CID 101348760) is [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
The InChIKey is FMHQSVOWKCXXQO-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H25N3O11/c1-38-27-22(28-19-13-12-18(29(34)35)14-20(19)30(36)37)24(41-26(33)17-10-6-3-7-11-17)23(21(15-31)39-27)40-25(32)16-8-4-2-5-9-16/h2-14,21-24,27-28,31H,15H2,1H3/t21-,22-,23-,24-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate?
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate has a molecular weight of 567.51 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 101348760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).