[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol

C59H66F2N12O12S2 — CID 162200379

IUPAC[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
SMILESC#Cc1cccc(F)c1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(COC(C)=O)C(C)C1N=[N+]=[N-]
InChIInChI=1S/C28H31FN6O6S.C23H30N6O6S.C8H5F/c1-39-27-24(35-12-20(31-33-35)17-8-5-9-18(29)10-17)26(38)22(13-36)41-28(27)42-23-15-40-14-21(25(23)37)34-11-19(30-32-34)16-6-3-2-4-7-16;1-13-18(11-34-14(2)30)35-23(22(32-3)20(13)26-27-24)36-19-12-33-10-17(21(19)31)29-9-16(25-28-29)15-7-5-4-6-8-15;1-2-7-4-3-5-8(9)6-7/h2-12,21-28,36-38H,13-15H2,1H3;4-9,13,17-23,31H,10-12H2,1-3H3;1,3-6H
InChIKeyZRMRWGJPIJAOSE-UHFFFAOYSA-N
MW1237.38 g/mol
LogP6.12
Rot. Bonds16

About [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol

[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol (PubChem CID 162200379) has the molecular formula C59H66F2N12O12S2 and a molecular weight of 1237.38 g/mol. Its IUPAC name is [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
PubChem CID162200379
Molecular FormulaC59H66F2N12O12S2
Molecular Weight1237.38 g/mol
Exact Mass1236.43
IUPAC Name[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol
SMILESC#Cc1cccc(F)c1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(COC(C)=O)C(C)C1N=[N+]=[N-]
InChIInChI=1S/C28H31FN6O6S.C23H30N6O6S.C8H5F/c1-39-27-24(35-12-20(31-33-35)17-8-5-9-18(29)10-17)26(38)22(13-36)41-28(27)42-23-15-40-14-21(25(23)37)34-11-19(30-32-34)16-6-3-2-4-7-16;1-13-18(11-34-14(2)30)35-23(22(32-3)20(13)26-27-24)36-19-12-33-10-17(21(19)31)29-9-16(25-28-29)15-7-5-4-6-8-15;1-2-7-4-3-5-8(9)6-7/h2-12,21-28,36-38H,13-15H2,1H3;4-9,13,17-23,31H,10-12H2,1-3H3;1,3-6H
InChIKeyZRMRWGJPIJAOSE-UHFFFAOYSA-N
XLogP6.12
TPSA303.49 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.38
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The IUPAC name of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol (CID 162200379) is [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol.
What is the SMILES notation for [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The canonical SMILES for [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol is C#Cc1cccc(F)c1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4ccccc4)nn3)C2O)OC(COC(C)=O)C(C)C1N=[N+]=[N-].
What is the InChIKey of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
The InChIKey is ZRMRWGJPIJAOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O6S.C23H30N6O6S.C8H5F/c1-39-27-24(35-12-20(31-33-35)17-8-5-9-18(29)10-17)26(38)22(13-36)41-28(27)42-23-15-40-14-21(25(23)37)34-11-19(30-32-34)16-6-3-2-4-7-16;1-13-18(11-34-14(2)30)35-23(22(32-3)20(13)26-27-24)36-19-12-33-10-17(21(19)31)29-9-16(25-28-29)15-7-5-4-6-8-15;1-2-7-4-3-5-8(9)6-7/h2-12,21-28,36-38H,13-15H2,1H3;4-9,13,17-23,31H,10-12H2,1-3H3;1,3-6H.
What are the key properties of [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol?
[4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol has a molecular weight of 1237.38 g/mol, XLogP of 6.12, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxyoxan-3-ol is sourced from PubChem (CID 162200379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).