methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate

C20H23NO13 — CID 20788505

IUPACmethyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Oc2cc(OC)ccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23NO13/c1-10(22)31-16-9-30-20(19(25)29-5,18(33-12(3)24)17(16)32-11(2)23)34-15-8-13(28-4)6-7-14(15)21(26)27/h6-8,16-18H,9H2,1-5H3/t16-,17-,18+,20+/m1/s1
InChIKeyMEUOMACFPAJZRL-XSYGEPLQSA-N
MW485.40 g/mol
LogP0.68
Rot. Bonds8

About methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate

methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate (PubChem CID 20788505) has the molecular formula C20H23NO13 and a molecular weight of 485.40 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate
PubChem CID20788505
Molecular FormulaC20H23NO13
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Namemethyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Oc2cc(OC)ccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23NO13/c1-10(22)31-16-9-30-20(19(25)29-5,18(33-12(3)24)17(16)32-11(2)23)34-15-8-13(28-4)6-7-14(15)21(26)27/h6-8,16-18H,9H2,1-5H3/t16-,17-,18+,20+/m1/s1
InChIKeyMEUOMACFPAJZRL-XSYGEPLQSA-N
XLogP0.68
TPSA176.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 50.68
H-Bond Donors ≤ 50
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'}

Analyze methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate with MolForge

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Related Compounds

2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
N-(2,4-dimethoxyphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952094
2-methoxy-3-(5-methoxy-2-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 102703835
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 71307117
[4,5-diacetyloxy-6-[4,5-diacetyloxy-6-(2-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 45040088
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate (CID 20788505) is methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate is COC(=O)[C@]1(Oc2cc(OC)ccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate?
The InChIKey is MEUOMACFPAJZRL-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H23NO13/c1-10(22)31-16-9-30-20(19(25)29-5,18(33-12(3)24)17(16)32-11(2)23)34-15-8-13(28-4)6-7-14(15)21(26)27/h6-8,16-18H,9H2,1-5H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate?
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate has a molecular weight of 485.40 g/mol, XLogP of 0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-(5-methoxy-2-nitrophenoxy)oxane-2-carboxylate is sourced from PubChem (CID 20788505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).