[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone

C22H21N3O6 — CID 123325735

IUPAC[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone
SMILESC=CC[C@]1(O)OC[C@@H](N=[N+]=[N-])[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6/c1-2-13-20(28)22(30,19(27)16-11-7-4-8-12-16)21(29,17(14-31-20)24-25-23)18(26)15-9-5-3-6-10-15/h2-12,17,28-30H,1,13-14H2/t17-,20+,21+,22+/m1/s1
InChIKeyBJFNSQDHVGTGTD-MNAPGUCWSA-N
MW423.43 g/mol
LogP2.19
Rot. Bonds7

About [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone

[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone (PubChem CID 123325735) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone
PubChem CID123325735
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone
SMILESC=CC[C@]1(O)OC[C@@H](N=[N+]=[N-])[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6/c1-2-13-20(28)22(30,19(27)16-11-7-4-8-12-16)21(29,17(14-31-20)24-25-23)18(26)15-9-5-3-6-10-15/h2-12,17,28-30H,1,13-14H2/t17-,20+,21+,22+/m1/s1
InChIKeyBJFNSQDHVGTGTD-MNAPGUCWSA-N
XLogP2.19
TPSA152.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5S)-5-azido-3-benzoyloxy-2-hydroxy-2-prop-2-enyloxan-4-yl] benzoate
CID 123661373
[(2R,3S)-3-azido-2-phenyloxan-2-yl]-phenylmethanone
CID 139185418
phenyl-[(1S,2R,4S,5R)-2,3,4,5-tetrabenzoyl-1,2,3,4,5,6-hexahydroxycyclohexyl]methanone
CID 22848822
[(2R,3R,4S,5S)-4,5-dibenzoyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-3-yl]-phenylmethanone
CID 164897096
2-benzoyl-2-prop-2-enylcyclohexan-1-one
CID 11736648
[(2S)-2-methyl-2-prop-2-enylmorpholin-4-yl]-phenylmethanone
CID 89369712
(2S)-2-[(2S,3R,4R)-5-acetyl-3,4-dibenzoyl-3,4,5-trihydroxyoxolan-2-yl]-2,3-dihydroxy-1-phenylpropan-1-one
CID 54360522
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
1-[(2R,3R,4S,5S)-5-azido-3,4-dibenzoyl-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57145486
(5S)-5-azido-7-benzyl-2-oxa-7-azaspiro[3.4]octane
CID 97305426
[(2S,4S)-2-(methoxymethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 54245313
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone?
The IUPAC name of [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone (CID 123325735) is [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone is C=CC[C@]1(O)OC[C@@H](N=[N+]=[N-])[C@](O)(C(=O)c2ccccc2)[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone?
The InChIKey is BJFNSQDHVGTGTD-MNAPGUCWSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-13-20(28)22(30,19(27)16-11-7-4-8-12-16)21(29,17(14-31-20)24-25-23)18(26)15-9-5-3-6-10-15/h2-12,17,28-30H,1,13-14H2/t17-,20+,21+,22+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone?
[(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone has a molecular weight of 423.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-azido-3-benzoyl-2,3,4-trihydroxy-2-prop-2-enyloxan-4-yl]-phenylmethanone is sourced from PubChem (CID 123325735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).