[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate

C30H39N3O9S2 — CID 91299040

IUPAC[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
SMILESCS[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](OC(=O)c2ccccc2)C1C.CS[C@@H]1OC(CO)[C@@H](O)[C@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C15H19N3O4S.C15H20O5S/c1-9-13(22-14(20)10-6-4-3-5-7-10)12(19)11(8-17-18-16)21-15(9)23-2;1-9-13(12(17)11(8-16)19-15(9)21-2)20-14(18)10-6-4-3-5-7-10/h3-7,9,11-13,15,19H,8H2,1-2H3;3-7,9,11-13,15-17H,8H2,1-2H3/t2*9?,11?,12-,13-,15+/m11/s1
InChIKeyQMHVORAOAMNLKP-QSFPCCIUSA-N
MW649.79 g/mol
LogP3.90
Rot. Bonds9

About [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate

[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate (PubChem CID 91299040) has the molecular formula C30H39N3O9S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
PubChem CID91299040
Molecular FormulaC30H39N3O9S2
Molecular Weight649.79 g/mol
Exact Mass649.21
IUPAC Name[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
SMILESCS[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](OC(=O)c2ccccc2)C1C.CS[C@@H]1OC(CO)[C@@H](O)[C@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C15H19N3O4S.C15H20O5S/c1-9-13(22-14(20)10-6-4-3-5-7-10)12(19)11(8-17-18-16)21-15(9)23-2;1-9-13(12(17)11(8-16)19-15(9)21-2)20-14(18)10-6-4-3-5-7-10/h3-7,9,11-13,15,19H,8H2,1-2H3;3-7,9,11-13,15-17H,8H2,1-2H3/t2*9?,11?,12-,13-,15+/m11/s1
InChIKeyQMHVORAOAMNLKP-QSFPCCIUSA-N
XLogP3.90
TPSA180.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate with MolForge

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Related Compounds

[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
CID 11091559
[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 175187901
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate (CID 91299040) is [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate is CS[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)[C@H](OC(=O)c2ccccc2)C1C.CS[C@@H]1OC(CO)[C@@H](O)[C@H](OC(=O)c2ccccc2)C1C.
What is the InChIKey of [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate?
The InChIKey is QMHVORAOAMNLKP-QSFPCCIUSA-N. The full InChI is InChI=1S/C15H19N3O4S.C15H20O5S/c1-9-13(22-14(20)10-6-4-3-5-7-10)12(19)11(8-17-18-16)21-15(9)23-2;1-9-13(12(17)11(8-16)19-15(9)21-2)20-14(18)10-6-4-3-5-7-10/h3-7,9,11-13,15,19H,8H2,1-2H3;3-7,9,11-13,15-17H,8H2,1-2H3/t2*9?,11?,12-,13-,15+/m11/s1.
What are the key properties of [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate?
[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate has a molecular weight of 649.79 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 91299040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).