sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide

C46H48FN6NaO12 — CID 158096044

IUPACsodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide
SMILESC=CCO[C@@H]1OCC(C)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C=CCO[C@@H]1OCC(N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.[2H]CF.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C23H24O6.C22H21N3O6.CH3F.N3.Na/c1-3-14-26-23-20(29-22(25)18-12-8-5-9-13-18)19(16(2)15-27-23)28-21(24)17-10-6-4-7-11-17;1-2-13-28-22-19(31-21(27)16-11-7-4-8-12-16)18(17(14-29-22)24-25-23)30-20(26)15-9-5-3-6-10-15;1-2;1-3-2;/h3-13,16,19-20,23H,1,14-15H2,2H3;2-12,17-19,22H,1,13-14H2;1H3;;/q;;;-1;+1/t16?,19-,20?,23+;17?,18-,19?,22+;;;/m00.../s1/i;;1D;;
InChIKeyIQHYJRKRDVRPFR-MSEVHXBOSA-N
MW919.91 g/mol
LogP5.76
Rot. Bonds15

About sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide

sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide (PubChem CID 158096044) has the molecular formula C46H48FN6NaO12 and a molecular weight of 919.91 g/mol. Its IUPAC name is sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide.

Molecular Properties

Compound Namesodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide
PubChem CID158096044
Molecular FormulaC46H48FN6NaO12
Molecular Weight919.91 g/mol
Exact Mass919.33
IUPAC Namesodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide
SMILESC=CCO[C@@H]1OCC(C)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C=CCO[C@@H]1OCC(N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.[2H]CF.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C23H24O6.C22H21N3O6.CH3F.N3.Na/c1-3-14-26-23-20(29-22(25)18-12-8-5-9-13-18)19(16(2)15-27-23)28-21(24)17-10-6-4-7-11-17;1-2-13-28-22-19(31-21(27)16-11-7-4-8-12-16)18(17(14-29-22)24-25-23)30-20(26)15-9-5-3-6-10-15;1-2;1-3-2;/h3-13,16,19-20,23H,1,14-15H2,2H3;2-12,17-19,22H,1,13-14H2;1H3;;/q;;;-1;+1/t16?,19-,20?,23+;17?,18-,19?,22+;;;/m00.../s1/i;;1D;;
InChIKeyIQHYJRKRDVRPFR-MSEVHXBOSA-N
XLogP5.76
TPSA249.58 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.91
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide with MolForge

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Related Compounds

[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate
CID 123661373
[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
CID 139409454
[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
CID 10893046
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(2S,3R,4S,5S)-3-benzoyloxy-2-methoxy-5-prop-2-enyloxan-4-yl] benzoate
CID 102593782
(4-azido-5-hydroxy-2-methoxyoxan-3-yl) benzoate
CID 140895417
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831
[(3R,4R,5R,6R)-4,5-dibenzoyloxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 45050684

Frequently Asked Questions

What is the IUPAC name of sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide?
The IUPAC name of sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide (CID 158096044) is sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide.
What is the SMILES notation for sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide?
The canonical SMILES for sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide is C=CCO[C@@H]1OCC(C)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.C=CCO[C@@H]1OCC(N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.[2H]CF.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide?
The InChIKey is IQHYJRKRDVRPFR-MSEVHXBOSA-N. The full InChI is InChI=1S/C23H24O6.C22H21N3O6.CH3F.N3.Na/c1-3-14-26-23-20(29-22(25)18-12-8-5-9-13-18)19(16(2)15-27-23)28-21(24)17-10-6-4-7-11-17;1-2-13-28-22-19(31-21(27)16-11-7-4-8-12-16)18(17(14-29-22)24-25-23)30-20(26)15-9-5-3-6-10-15;1-2;1-3-2;/h3-13,16,19-20,23H,1,14-15H2,2H3;2-12,17-19,22H,1,13-14H2;1H3;;/q;;;-1;+1/t16?,19-,20?,23+;17?,18-,19?,22+;;;/m00.../s1/i;;1D;;.
What are the key properties of sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide?
sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide has a molecular weight of 919.91 g/mol, XLogP of 5.76, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(2R,4S,5S)-5-azido-3-benzoyloxy-2-prop-2-enoxyoxan-4-yl] benzoate;[(2R,4S,5R)-3-benzoyloxy-5-methyl-2-prop-2-enoxyoxan-4-yl] benzoate;deuterio(fluoro)methane;azide is sourced from PubChem (CID 158096044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).