[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate

C21H25NO13 — CID 91257264

IUPAC[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccc([N+](=O)[O-])cc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO13/c1-10(24)30-9-17-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)21(35-17)34-16-6-5-15(22(28)29)7-14(16)8-23/h5-7,17-21,23H,8-9H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1
InChIKeyCDRJOJBSPQKHHN-IRWSCCLFSA-N
MW499.43 g/mol
LogP0.55
Rot. Bonds9

About [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 91257264) has the molecular formula C21H25NO13 and a molecular weight of 499.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
PubChem CID91257264
Molecular FormulaC21H25NO13
Molecular Weight499.43 g/mol
Exact Mass499.13
IUPAC Name[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(Oc2ccc([N+](=O)[O-])cc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H25NO13/c1-10(24)30-9-17-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)21(35-17)34-16-6-5-15(22(28)29)7-14(16)8-23/h5-7,17-21,23H,8-9H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1
InChIKeyCDRJOJBSPQKHHN-IRWSCCLFSA-N
XLogP0.55
TPSA187.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate (CID 91257264) is [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(Oc2ccc([N+](=O)[O-])cc2CO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is CDRJOJBSPQKHHN-IRWSCCLFSA-N. The full InChI is InChI=1S/C21H25NO13/c1-10(24)30-9-17-18(31-11(2)25)19(32-12(3)26)20(33-13(4)27)21(35-17)34-16-6-5-15(22(28)29)7-14(16)8-23/h5-7,17-21,23H,8-9H2,1-4H3/t17-,18+,19+,20-,21?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 499.43 g/mol, XLogP of 0.55, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 91257264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).