[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate

C18H17NO10 — CID 162677468

IUPAC[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OC(C)=O
InChIInChI=1S/C18H17NO10/c1-10(20)27-14-7-8-16(22)29-17(14)15(28-11(2)21)9-26-18(23)12-3-5-13(6-4-12)19(24)25/h3-8,14-15,17H,9H2,1-2H3/t14-,15-,17+/m1/s1
InChIKeyJNROSBHHOCSGAO-INMHGKMJSA-N
MW407.33 g/mol
LogP1.10
Rot. Bonds7

About [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate (PubChem CID 162677468) has the molecular formula C18H17NO10 and a molecular weight of 407.33 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate
PubChem CID162677468
Molecular FormulaC18H17NO10
Molecular Weight407.33 g/mol
Exact Mass407.09
IUPAC Name[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate
SMILESCC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OC(C)=O
InChIInChI=1S/C18H17NO10/c1-10(20)27-14-7-8-16(22)29-17(14)15(28-11(2)21)9-26-18(23)12-3-5-13(6-4-12)19(24)25/h3-8,14-15,17H,9H2,1-2H3/t14-,15-,17+/m1/s1
InChIKeyJNROSBHHOCSGAO-INMHGKMJSA-N
XLogP1.10
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate?
The IUPAC name of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate (CID 162677468) is [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate is CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate?
The InChIKey is JNROSBHHOCSGAO-INMHGKMJSA-N. The full InChI is InChI=1S/C18H17NO10/c1-10(20)27-14-7-8-16(22)29-17(14)15(28-11(2)21)9-26-18(23)12-3-5-13(6-4-12)19(24)25/h3-8,14-15,17H,9H2,1-2H3/t14-,15-,17+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate?
[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate has a molecular weight of 407.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 162677468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).