[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

C27H31NO11S — CID 98298104

IUPAC[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCOc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C27H31NO11S/c1-16-6-12-22(13-7-16)40(32,33)35-15-23-25(36-17(2)29)26(37-18(3)30)24(27(39-23)38-19(4)31)28-14-20-8-10-21(34-5)11-9-20/h6-14,23-27H,15H2,1-5H3/b28-14+/t23-,24-,25-,26-,27-/m0/s1
InChIKeyQVKXKFYRGRLVIN-UYRSEYQMSA-N
MW577.61 g/mol
LogP2.35
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (PubChem CID 98298104) has the molecular formula C27H31NO11S and a molecular weight of 577.61 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
PubChem CID98298104
Molecular FormulaC27H31NO11S
Molecular Weight577.61 g/mol
Exact Mass577.16
IUPAC Name[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
SMILESCOc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C27H31NO11S/c1-16-6-12-22(13-7-16)40(32,33)35-15-23-25(36-17(2)29)26(37-18(3)30)24(27(39-23)38-19(4)31)28-14-20-8-10-21(34-5)11-9-20/h6-14,23-27H,15H2,1-5H3/b28-14+/t23-,24-,25-,26-,27-/m0/s1
InChIKeyQVKXKFYRGRLVIN-UYRSEYQMSA-N
XLogP2.35
TPSA153.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 98298103
[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[4,6-diacetyloxy-2-(hydroxymethyl)-5-[(4-methoxyphenyl)methylideneamino]oxan-3-yl] acetate
CID 133112847
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2S,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842595
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 92842596
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 58595002
[(2S,3S,4R)-4-acetyloxy-5-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 171127022
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate (CID 98298104) is [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
The InChIKey is QVKXKFYRGRLVIN-UYRSEYQMSA-N. The full InChI is InChI=1S/C27H31NO11S/c1-16-6-12-22(13-7-16)40(32,33)35-15-23-25(36-17(2)29)26(37-18(3)30)24(27(39-23)38-19(4)31)28-14-20-8-10-21(34-5)11-9-20/h6-14,23-27H,15H2,1-5H3/b28-14+/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate has a molecular weight of 577.61 g/mol, XLogP of 2.35, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,6-diacetyloxy-5-[(4-methoxyphenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 98298104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).