[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate

C21H20N2O12 — CID 591303

IUPAC[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
SMILESCOC1OC(CO)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(O)C1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O12/c1-32-21-18(35-20(27)12-4-8-14(9-5-12)23(30)31)16(25)17(15(10-24)33-21)34-19(26)11-2-6-13(7-3-11)22(28)29/h2-9,15-18,21,24-25H,10H2,1H3
InChIKeySQEZMTLXRFAKSE-UHFFFAOYSA-N
MW492.39 g/mol
LogP0.98
Rot. Bonds8

About [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate

[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate (PubChem CID 591303) has the molecular formula C21H20N2O12 and a molecular weight of 492.39 g/mol. Its IUPAC name is [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
PubChem CID591303
Molecular FormulaC21H20N2O12
Molecular Weight492.39 g/mol
Exact Mass492.10
IUPAC Name[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
SMILESCOC1OC(CO)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(O)C1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O12/c1-32-21-18(35-20(27)12-4-8-14(9-5-12)23(30)31)16(25)17(15(10-24)33-21)34-19(26)11-2-6-13(7-3-11)22(28)29/h2-9,15-18,21,24-25H,10H2,1H3
InChIKeySQEZMTLXRFAKSE-UHFFFAOYSA-N
XLogP0.98
TPSA197.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 50.98
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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Related Compounds

(3S,4S,5R)-3-fluoro-5-(hydroxymethyl)thiolane-2,4-diol;[(2R,3R,4S)-4-fluoro-5-methoxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 161298089
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
CID 11261767
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101348760
[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563688
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 4-chlorobenzoate
CID 175563732
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
[(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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate (CID 591303) is [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate is COC1OC(CO)C(OC(=O)c2ccc([N+](=O)[O-])cc2)C(O)C1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
The InChIKey is SQEZMTLXRFAKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O12/c1-32-21-18(35-20(27)12-4-8-14(9-5-12)23(30)31)16(25)17(15(10-24)33-21)34-19(26)11-2-6-13(7-3-11)22(28)29/h2-9,15-18,21,24-25H,10H2,1H3.
What are the key properties of [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate?
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate has a molecular weight of 492.39 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 591303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).