4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid

C20H21NO14 — CID 164586451

IUPAC4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc([N+](=O)[O-])ccc2C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H21NO14/c1-8(22)31-14-15(32-9(2)23)17(33-10(3)24)20(35-16(14)19(27)30-4)34-13-7-11(21(28)29)5-6-12(13)18(25)26/h5-7,14-17,20H,1-4H3,(H,25,26)/t14-,15-,16-,17+,20+/m0/s1
InChIKeyHXMAWNUOOUFWDI-RXBWTVHKSA-N
MW499.38 g/mol
LogP0.36
Rot. Bonds8

About 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid

4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid (PubChem CID 164586451) has the molecular formula C20H21NO14 and a molecular weight of 499.38 g/mol. Its IUPAC name is 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
PubChem CID164586451
Molecular FormulaC20H21NO14
Molecular Weight499.38 g/mol
Exact Mass499.10
IUPAC Name4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc([N+](=O)[O-])ccc2C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H21NO14/c1-8(22)31-14-15(32-9(2)23)17(33-10(3)24)20(35-16(14)19(27)30-4)34-13-7-11(21(28)29)5-6-12(13)18(25)26/h5-7,14-17,20H,1-4H3,(H,25,26)/t14-,15-,16-,17+,20+/m0/s1
InChIKeyHXMAWNUOOUFWDI-RXBWTVHKSA-N
XLogP0.36
TPSA204.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 50.36
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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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-nitrophenoxy)oxane-2-carboxylate
CID 11102791
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
CID 11225461
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitrophenoxy]oxane-2-carboxylate
CID 167628409
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(hydroxymethyl)-4-nitrophenoxy]oxane-2-carboxylic acid
CID 90763826
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
CID 11328481
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-methyl-2-(methylamino)phenoxy]oxane-2-carboxylate
CID 135324042
methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate
CID 126760150

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid?
The IUPAC name of 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid (CID 164586451) is 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid is COC(=O)[C@H]1O[C@@H](Oc2cc([N+](=O)[O-])ccc2C(=O)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid?
The InChIKey is HXMAWNUOOUFWDI-RXBWTVHKSA-N. The full InChI is InChI=1S/C20H21NO14/c1-8(22)31-14-15(32-9(2)23)17(33-10(3)24)20(35-16(14)19(27)30-4)34-13-7-11(21(28)29)5-6-12(13)18(25)26/h5-7,14-17,20H,1-4H3,(H,25,26)/t14-,15-,16-,17+,20+/m0/s1.
What are the key properties of 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid?
4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid has a molecular weight of 499.38 g/mol, XLogP of 0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 164586451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).