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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate

C33H35F2N3O18 — CID 155715634

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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2c(F)cc3c(C)cc(=O)oc3c2F)[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/C33H35F2N3O18/c1-11-8-20(44)53-23-17(11)9-18(34)24(21(23)35)54-33-30(51-16(6)43)28(50-15(5)42)27(29(56-33)31(45)46-7)55-32-22(37-38-36)26(49-14(4)41)25(48-13(3)40)19(52-32)10-47-12(2)39/h8-9,19,22,25-30,32-33H,10H2,1-7H3/t19-,22-,25-,26-,27+,28?,29+,30-,32-,33-/m1/s1
InChIKeySHAKCHHETUWAAS-LGJUROEVSA-N
MW799.64 g/mol
LogP1.74
Rot. Bonds12

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-(6,8-difluoro-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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate (PubChem CID 155715634) has the molecular formula C33H35F2N3O18 and a molecular weight of 799.64 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-(6,8-difluoro-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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate
PubChem CID155715634
Molecular FormulaC33H35F2N3O18
Molecular Weight799.64 g/mol
Exact Mass799.19
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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2c(F)cc3c(C)cc(=O)oc3c2F)[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/C33H35F2N3O18/c1-11-8-20(44)53-23-17(11)9-18(34)24(21(23)35)54-33-30(51-16(6)43)28(50-15(5)42)27(29(56-33)31(45)46-7)55-32-22(37-38-36)26(49-14(4)41)25(48-13(3)40)19(52-32)10-47-12(2)39/h8-9,19,22,25-30,32-33H,10H2,1-7H3/t19-,22-,25-,26-,27+,28?,29+,30-,32-,33-/m1/s1
InChIKeySHAKCHHETUWAAS-LGJUROEVSA-N
XLogP1.74
TPSA273.69 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.64
LogP ≤ 51.74
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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate with MolForge

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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-(6,8-difluoro-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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate (CID 155715634) 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-(6,8-difluoro-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-(6,8-difluoro-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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2c(F)cc3c(C)cc(=O)oc3c2F)[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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate?
The InChIKey is SHAKCHHETUWAAS-LGJUROEVSA-N. The full InChI is InChI=1S/C33H35F2N3O18/c1-11-8-20(44)53-23-17(11)9-18(34)24(21(23)35)54-33-30(51-16(6)43)28(50-15(5)42)27(29(56-33)31(45)46-7)55-32-22(37-38-36)26(49-14(4)41)25(48-13(3)40)19(52-32)10-47-12(2)39/h8-9,19,22,25-30,32-33H,10H2,1-7H3/t19-,22-,25-,26-,27+,28?,29+,30-,32-,33-/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-(6,8-difluoro-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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate has a molecular weight of 799.64 g/mol, XLogP of 1.74, 12 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-(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylate is sourced from PubChem (CID 155715634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).