(3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide

C35H49F3N4O8S — CID 123168942

IUPAC(3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide
SMILESCOc1ccc(COCC2OC(O)C(NC(=O)C(F)(F)F)[C@@H](C)[C@@H]2C)cc1.COc1ccc(COCC2O[C@@H](SC)C(N=[N+]=[N-])[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C18H24F3NO5.C17H25N3O3S/c1-10-11(2)15(22-17(24)18(19,20)21)16(23)27-14(10)9-26-8-12-4-6-13(25-3)7-5-12;1-11-12(2)16(19-20-18)17(24-4)23-15(11)10-22-9-13-5-7-14(21-3)8-6-13/h4-7,10-11,14-16,23H,8-9H2,1-3H3,(H,22,24);5-8,11-12,15-17H,9-10H2,1-4H3/t10-,11-,14?,15?,16?;11-,12-,15?,16?,17-/m00/s1
InChIKeyNAZCMQZXSCVFTR-HVERFCQYSA-N
MW742.86 g/mol
LogP6.50
Rot. Bonds13

About (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide

(3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide (PubChem CID 123168942) has the molecular formula C35H49F3N4O8S and a molecular weight of 742.86 g/mol. Its IUPAC name is (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide.

Molecular Properties

Compound Name(3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide
PubChem CID123168942
Molecular FormulaC35H49F3N4O8S
Molecular Weight742.86 g/mol
Exact Mass742.32
IUPAC Name(3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide
SMILESCOc1ccc(COCC2OC(O)C(NC(=O)C(F)(F)F)[C@@H](C)[C@@H]2C)cc1.COc1ccc(COCC2O[C@@H](SC)C(N=[N+]=[N-])[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C18H24F3NO5.C17H25N3O3S/c1-10-11(2)15(22-17(24)18(19,20)21)16(23)27-14(10)9-26-8-12-4-6-13(25-3)7-5-12;1-11-12(2)16(19-20-18)17(24-4)23-15(11)10-22-9-13-5-7-14(21-3)8-6-13/h4-7,10-11,14-16,23H,8-9H2,1-3H3,(H,22,24);5-8,11-12,15-17H,9-10H2,1-4H3/t10-,11-,14?,15?,16?;11-,12-,15?,16?,17-/m00/s1
InChIKeyNAZCMQZXSCVFTR-HVERFCQYSA-N
XLogP6.50
TPSA153.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide with MolForge

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Related Compounds

(3R,4S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4,6-trimethyloxane
CID 58183798
N-[(2R,4S,5R)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide
CID 58400195
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
(3R,4R,6S)-5-amino-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylsulfanyloxan-4-ol;N-[(2R,4S,5S)-2-[(3R,4R,6R)-3-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-4-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]-2,2,2-trifluoroacetamide;2-[(2R,4R,5R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione;2-[(2S,4R,5R)-5-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-2-methylsulfanyloxan-3-yl]isoindole-1,3-dione;[(4S,5S)-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 123357396
(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
[(2R,5S)-3-acetamido-2-azido-5-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 71133069
(4R,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-2-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 159428449
(3S,6S)-5-azido-4-butoxy-6-methoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 173486879
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid
CID 86605272
[(2R,4S,5S)-3-acetamido-5-ethoxy-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-4-yl] acetate
CID 171122324
methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 160508592

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide?
The IUPAC name of (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide (CID 123168942) is (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide.
What is the SMILES notation for (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide?
The canonical SMILES for (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide is COc1ccc(COCC2OC(O)C(NC(=O)C(F)(F)F)[C@@H](C)[C@@H]2C)cc1.COc1ccc(COCC2O[C@@H](SC)C(N=[N+]=[N-])[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide?
The InChIKey is NAZCMQZXSCVFTR-HVERFCQYSA-N. The full InChI is InChI=1S/C18H24F3NO5.C17H25N3O3S/c1-10-11(2)15(22-17(24)18(19,20)21)16(23)27-14(10)9-26-8-12-4-6-13(25-3)7-5-12;1-11-12(2)16(19-20-18)17(24-4)23-15(11)10-22-9-13-5-7-14(21-3)8-6-13/h4-7,10-11,14-16,23H,8-9H2,1-3H3,(H,22,24);5-8,11-12,15-17H,9-10H2,1-4H3/t10-,11-,14?,15?,16?;11-,12-,15?,16?,17-/m00/s1.
What are the key properties of (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide?
(3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide has a molecular weight of 742.86 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-6-methylsulfanyloxane;2,2,2-trifluoro-N-[(4S,5S)-2-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4,5-dimethyloxan-3-yl]acetamide is sourced from PubChem (CID 123168942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).