[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate

C21H20N2O10 — CID 40805842

IUPAC[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
SMILESCO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O10/c1-12-17(32-19(24)13-3-7-15(8-4-13)22(26)27)11-18(21(30-2)31-12)33-20(25)14-5-9-16(10-6-14)23(28)29/h3-10,12,17-18,21H,11H2,1-2H3/t12-,17-,18+,21-/m1/s1
InChIKeyOUAHLGOJWOURHZ-ACDDUUFCSA-N
MW460.40 g/mol
LogP3.04
Rot. Bonds7

About [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate

[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate (PubChem CID 40805842) has the molecular formula C21H20N2O10 and a molecular weight of 460.40 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
PubChem CID40805842
Molecular FormulaC21H20N2O10
Molecular Weight460.40 g/mol
Exact Mass460.11
IUPAC Name[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
SMILESCO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O10/c1-12-17(32-19(24)13-3-7-15(8-4-13)22(26)27)11-18(21(30-2)31-12)33-20(25)14-5-9-16(10-6-14)23(28)29/h3-10,12,17-18,21H,11H2,1-2H3/t12-,17-,18+,21-/m1/s1
InChIKeyOUAHLGOJWOURHZ-ACDDUUFCSA-N
XLogP3.04
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
(5-acetyloxy-6-methoxy-2-methyloxan-3-yl) acetate
CID 538720
[(3R,6R)-5-benzoyloxy-6-ethoxy-2-methyloxan-3-yl] benzoate
CID 144528494
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
CID 163549824
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
CID 100921649

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate (CID 40805842) is [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate is CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
The InChIKey is OUAHLGOJWOURHZ-ACDDUUFCSA-N. The full InChI is InChI=1S/C21H20N2O10/c1-12-17(32-19(24)13-3-7-15(8-4-13)22(26)27)11-18(21(30-2)31-12)33-20(25)14-5-9-16(10-6-14)23(28)29/h3-10,12,17-18,21H,11H2,1-2H3/t12-,17-,18+,21-/m1/s1.
What are the key properties of [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate has a molecular weight of 460.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 40805842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).