methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

C25H25NO14 — CID 154661182

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C25H25NO14/c1-13(27)36-20-19(29)21(23(30)34-3)40-24(22(20)37-14(2)28)38-17-8-4-15(5-9-17)12-35-25(31)39-18-10-6-16(7-11-18)26(32)33/h4-11,19-22,24,29H,12H2,1-3H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyLDRDOFKVJUXFML-VZGLXOSZSA-N
MW563.47 g/mol
LogP1.81
Rot. Bonds9

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 154661182) has the molecular formula C25H25NO14 and a molecular weight of 563.47 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID154661182
Molecular FormulaC25H25NO14
Molecular Weight563.47 g/mol
Exact Mass563.13
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C25H25NO14/c1-13(27)36-20-19(29)21(23(30)34-3)40-24(22(20)37-14(2)28)38-17-8-4-15(5-9-17)12-35-25(31)39-18-10-6-16(7-11-18)26(32)33/h4-11,19-22,24,29H,12H2,1-3H3/t19-,20-,21-,22+,24+/m0/s1
InChIKeyLDRDOFKVJUXFML-VZGLXOSZSA-N
XLogP1.81
TPSA196.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121451492
methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129180218
methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
[(2S,3S,4R,5S,6R)-4-hydroxy-2-methyl-6-(4-nitrophenoxy)-5-phenylmethoxyoxan-3-yl] acetate
CID 20676533
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121386858
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
CID 11328481
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate (CID 154661182) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
The InChIKey is LDRDOFKVJUXFML-VZGLXOSZSA-N. The full InChI is InChI=1S/C25H25NO14/c1-13(27)36-20-19(29)21(23(30)34-3)40-24(22(20)37-14(2)28)38-17-8-4-15(5-9-17)12-35-25(31)39-18-10-6-16(7-11-18)26(32)33/h4-11,19-22,24,29H,12H2,1-3H3/t19-,20-,21-,22+,24+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 563.47 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 154661182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).