methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate

C30H33F3N4O10 — CID 101404997

IUPACmethyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)c([C@@H]2C[C@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)cc([C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@@H](C)O2)c1O
InChIInChI=1S/C30H33F3N4O10/c1-13-22(38)18(36-37-34)11-19(45-13)16-10-17(24(40)21(23(16)39)27(42)44-4)20-12-29(3,35-28(43)30(31,32)33)25(14(2)46-20)47-26(41)15-8-6-5-7-9-15/h5-10,13-14,18-20,22,25,38-40H,11-12H2,1-4H3,(H,35,43)/t13-,14+,18+,19-,20+,22-,25-,29+/m1/s1
InChIKeyPYQRGGWIRGMXLV-IKIPCFAASA-N
MW666.61 g/mol
LogP4.29
Rot. Bonds7

About methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate

methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate (PubChem CID 101404997) has the molecular formula C30H33F3N4O10 and a molecular weight of 666.61 g/mol. Its IUPAC name is methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate
PubChem CID101404997
Molecular FormulaC30H33F3N4O10
Molecular Weight666.61 g/mol
Exact Mass666.21
IUPAC Namemethyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)c([C@@H]2C[C@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)cc([C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@@H](C)O2)c1O
InChIInChI=1S/C30H33F3N4O10/c1-13-22(38)18(36-37-34)11-19(45-13)16-10-17(24(40)21(23(16)39)27(42)44-4)20-12-29(3,35-28(43)30(31,32)33)25(14(2)46-20)47-26(41)15-8-6-5-7-9-15/h5-10,13-14,18-20,22,25,38-40H,11-12H2,1-4H3,(H,35,43)/t13-,14+,18+,19-,20+,22-,25-,29+/m1/s1
InChIKeyPYQRGGWIRGMXLV-IKIPCFAASA-N
XLogP4.29
TPSA209.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate with MolForge

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Related Compounds

[(2S,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 11653681
[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 71652603
N-[(2S,3S,4S,6S)-6-[3-[(2R,4R,5S,6R)-4-azido-6-methyl-5-phenylmethoxyoxan-2-yl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-1-yl]-2,4-dimethyl-3-phenylmethoxyoxan-4-yl]-2,2,2-trifluoroacetamide
CID 122231737
[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
CID 90984151
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
methyl 2-hydroxy-3-[(2R,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-6-prop-2-enoxybenzoate
CID 135019007
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(2S,3R,4S,6S)-4-azido-6-[[(6S,7R,9R)-7-azido-6-benzoyloxy-1,4-dithiaspiro[4.5]decan-9-yl]oxy]-2-methyloxan-3-yl] 4-nitrobenzoate
CID 10484443
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate?
The IUPAC name of methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate (CID 101404997) is methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate is COC(=O)c1c(O)c([C@@H]2C[C@](C)(NC(=O)C(F)(F)F)[C@H](OC(=O)c3ccccc3)[C@H](C)O2)cc([C@H]2C[C@H](N=[N+]=[N-])[C@H](O)[C@@H](C)O2)c1O.
What is the InChIKey of methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate?
The InChIKey is PYQRGGWIRGMXLV-IKIPCFAASA-N. The full InChI is InChI=1S/C30H33F3N4O10/c1-13-22(38)18(36-37-34)11-19(45-13)16-10-17(24(40)21(23(16)39)27(42)44-4)20-12-29(3,35-28(43)30(31,32)33)25(14(2)46-20)47-26(41)15-8-6-5-7-9-15/h5-10,13-14,18-20,22,25,38-40H,11-12H2,1-4H3,(H,35,43)/t13-,14+,18+,19-,20+,22-,25-,29+/m1/s1.
What are the key properties of methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate?
methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate has a molecular weight of 666.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4S,5S,6R)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-[(2S,4S,5S,6S)-5-benzoyloxy-4,6-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-2,6-dihydroxybenzoate is sourced from PubChem (CID 101404997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).