[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate

C24H23N3O9S — CID 102295826

IUPAC[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2S3)cc1
InChIInChI=1S/C24H23N3O9S/c1-11(28)33-10-17-19(34-12(2)29)20(35-13(3)30)21-23(36-17)27-22(31)16(9-25)18(26-24(27)37-21)14-5-7-15(32-4)8-6-14/h5-8,17,19-21,23H,10H2,1-4H3/t17-,19-,20+,21+,23-/m1/s1
InChIKeyYOXFUNIBHXZDBF-ZNCFPDGUSA-N
MW529.53 g/mol
LogP1.59
Rot. Bonds6

About [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate

[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate (PubChem CID 102295826) has the molecular formula C24H23N3O9S and a molecular weight of 529.53 g/mol. Its IUPAC name is [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
PubChem CID102295826
Molecular FormulaC24H23N3O9S
Molecular Weight529.53 g/mol
Exact Mass529.12
IUPAC Name[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
SMILESCOc1ccc(-c2nc3n(c(=O)c2C#N)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2S3)cc1
InChIInChI=1S/C24H23N3O9S/c1-11(28)33-10-17-19(34-12(2)29)20(35-13(3)30)21-23(36-17)27-22(31)16(9-25)18(26-24(27)37-21)14-5-7-15(32-4)8-6-14/h5-8,17,19-21,23H,10H2,1-4H3/t17-,19-,20+,21+,23-/m1/s1
InChIKeyYOXFUNIBHXZDBF-ZNCFPDGUSA-N
XLogP1.59
TPSA156.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl 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,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-13-oxo-11-pyridin-3-yl-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate
CID 102295818
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-cyano-4-(4-methylphenyl)-6-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpyrimidin-1-yl]oxan-2-yl]methyl acetate
CID 10772059
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1-pyridinyl]oxan-2-yl]methyl acetate
CID 96582610
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-6-(4-methylphenyl)-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 3005847
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-methoxyphenyl)-2-oxoquinolin-1-yl]oxan-2-yl]methyl acetate
CID 132507378
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
CID 139235567
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 10698122
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
The IUPAC name of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate (CID 102295826) is [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate.
What is the SMILES notation for [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
The canonical SMILES for [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate is COc1ccc(-c2nc3n(c(=O)c2C#N)[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2S3)cc1.
What is the InChIKey of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
The InChIKey is YOXFUNIBHXZDBF-ZNCFPDGUSA-N. The full InChI is InChI=1S/C24H23N3O9S/c1-11(28)33-10-17-19(34-12(2)29)20(35-13(3)30)21-23(36-17)27-22(31)16(9-25)18(26-24(27)37-21)14-5-7-15(32-4)8-6-14/h5-8,17,19-21,23H,10H2,1-4H3/t17-,19-,20+,21+,23-/m1/s1.
What are the key properties of [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate?
[(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate has a molecular weight of 529.53 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S,7S)-5,6-diacetyloxy-12-cyano-11-(4-methoxyphenyl)-13-oxo-3-oxa-8-thia-1,10-diazatricyclo[7.4.0.02,7]trideca-9,11-dien-4-yl]methyl acetate is sourced from PubChem (CID 102295826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).