methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate

C20H23NO13 — CID 164815570

IUPACmethyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23NO13/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-4)33-14-6-5-12(8-22)7-13(14)21(27)28/h5-7,15-18,20,22H,8H2,1-4H3/t15-,16?,17-,18+,20+/m0/s1
InChIKeyGJBOWDPMTQHFJU-PRRWFZGNSA-N
MW485.40 g/mol
LogP0.16
Rot. Bonds8

About methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 164815570) has the molecular formula C20H23NO13 and a molecular weight of 485.40 g/mol. Its IUPAC name is methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
PubChem CID164815570
Molecular FormulaC20H23NO13
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Namemethyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23NO13/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-4)33-14-6-5-12(8-22)7-13(14)21(27)28/h5-7,15-18,20,22H,8H2,1-4H3/t15-,16?,17-,18+,20+/m0/s1
InChIKeyGJBOWDPMTQHFJU-PRRWFZGNSA-N
XLogP0.16
TPSA187.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 50.16
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)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
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 (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 10842048
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175803579
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 (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 163813539
4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
CID 164586451
N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
CID 169275846
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate (CID 164815570) is methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is GJBOWDPMTQHFJU-PRRWFZGNSA-N. The full InChI is InChI=1S/C20H23NO13/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-4)33-14-6-5-12(8-22)7-13(14)21(27)28/h5-7,15-18,20,22H,8H2,1-4H3/t15-,16?,17-,18+,20+/m0/s1.
What are the key properties of methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 485.40 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 164815570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).