methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate

C32H33F3N6O8S — CID 162393001

IUPACmethyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](S[C@@H]2COC[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C32H33F3N6O8S/c1-16(42)48-30-24(11-26(43)45-2)49-32(31(46-3)28(30)41-13-22(37-39-41)18-9-19(33)27(35)20(34)10-18)50-25-15-47-14-23(29(25)44)40-12-21(36-38-40)17-7-5-4-6-8-17/h4-10,12-13,23-25,28-32,44H,11,14-15H2,1-3H3/t23-,24+,25+,28-,29+,30-,31+,32-/m0/s1
InChIKeyPLSGUSBPQZSMHS-ZPSUZPERSA-N
MW718.71 g/mol
LogP3.13
Rot. Bonds10

About methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate (PubChem CID 162393001) has the molecular formula C32H33F3N6O8S and a molecular weight of 718.71 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
PubChem CID162393001
Molecular FormulaC32H33F3N6O8S
Molecular Weight718.71 g/mol
Exact Mass718.20
IUPAC Namemethyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](S[C@@H]2COC[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C32H33F3N6O8S/c1-16(42)48-30-24(11-26(43)45-2)49-32(31(46-3)28(30)41-13-22(37-39-41)18-9-19(33)27(35)20(34)10-18)50-25-15-47-14-23(29(25)44)40-12-21(36-38-40)17-7-5-4-6-8-17/h4-10,12-13,23-25,28-32,44H,11,14-15H2,1-3H3/t23-,24+,25+,28-,29+,30-,31+,32-/m0/s1
InChIKeyPLSGUSBPQZSMHS-ZPSUZPERSA-N
XLogP3.13
TPSA161.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate (CID 162393001) is methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate is COC(=O)C[C@H]1O[C@@H](S[C@@H]2COC[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](OC)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
The InChIKey is PLSGUSBPQZSMHS-ZPSUZPERSA-N. The full InChI is InChI=1S/C32H33F3N6O8S/c1-16(42)48-30-24(11-26(43)45-2)49-32(31(46-3)28(30)41-13-22(37-39-41)18-9-19(33)27(35)20(34)10-18)50-25-15-47-14-23(29(25)44)40-12-21(36-38-40)17-7-5-4-6-8-17/h4-10,12-13,23-25,28-32,44H,11,14-15H2,1-3H3/t23-,24+,25+,28-,29+,30-,31+,32-/m0/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate has a molecular weight of 718.71 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R,6S)-3-acetyloxy-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]acetate is sourced from PubChem (CID 162393001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).