methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate

C34H37F2N3O18 — CID 155715647

IUPACmethyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2C(F)F)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C34H37F2N3O18/c1-12-10-21(45)55-24-18(12)8-9-19(22(24)31(35)36)53-34-30(52-17(6)44)28(51-16(5)43)27(29(57-34)32(46)47-7)56-33-23(38-39-37)26(50-15(4)42)25(49-14(3)41)20(54-33)11-48-13(2)40/h8-10,20,23,25-31,33-34H,11H2,1-7H3/t20-,23-,25-,26-,27+,28?,29+,30-,33-,34-/m1/s1
InChIKeyDSZMDZASALWKFI-AUZLZTBKSA-N
MW813.67 g/mol
LogP2.39
Rot. Bonds13

About methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate

methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate (PubChem CID 155715647) has the molecular formula C34H37F2N3O18 and a molecular weight of 813.67 g/mol. Its IUPAC name is methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate
PubChem CID155715647
Molecular FormulaC34H37F2N3O18
Molecular Weight813.67 g/mol
Exact Mass813.20
IUPAC Namemethyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2C(F)F)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C34H37F2N3O18/c1-12-10-21(45)55-24-18(12)8-9-19(22(24)31(35)36)53-34-30(52-17(6)44)28(51-16(5)43)27(29(57-34)32(46)47-7)56-33-23(38-39-37)26(50-15(4)42)25(49-14(3)41)20(54-33)11-48-13(2)40/h8-10,20,23,25-31,33-34H,11H2,1-7H3/t20-,23-,25-,26-,27+,28?,29+,30-,33-,34-/m1/s1
InChIKeyDSZMDZASALWKFI-AUZLZTBKSA-N
XLogP2.39
TPSA273.69 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.67
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxy-5-methyl-2-oxochromen-8-yl)oxyoxan-2-yl]methyl acetate
CID 163182111
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 169443967
[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-carbamoyl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 56615439
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 156597179
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-pent-4-enoxy-4-phenylmethoxyoxan-3-yl]oxyoxane-2-carboxylate
CID 11787437
[(3R,4S,6R)-4,5-diacetyloxy-3-azido-6-[(3R,4S,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate;molecular iodine;hydroiodide
CID 159519402
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate
CID 154983072
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate (CID 155715647) is methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2C(F)F)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate?
The InChIKey is DSZMDZASALWKFI-AUZLZTBKSA-N. The full InChI is InChI=1S/C34H37F2N3O18/c1-12-10-21(45)55-24-18(12)8-9-19(22(24)31(35)36)53-34-30(52-17(6)44)28(51-16(5)43)27(29(57-34)32(46)47-7)56-33-23(38-39-37)26(50-15(4)42)25(49-14(3)41)20(54-33)11-48-13(2)40/h8-10,20,23,25-31,33-34H,11H2,1-7H3/t20-,23-,25-,26-,27+,28?,29+,30-,33-,34-/m1/s1.
What are the key properties of methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate has a molecular weight of 813.67 g/mol, XLogP of 2.39, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R,6S)-4,5-diacetyloxy-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[8-(difluoromethyl)-4-methyl-2-oxochromen-7-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 155715647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).