(2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C24H18ClNO7S — CID 129138566

IUPAC(2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)C(=O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H18ClNO7S/c1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h2-12,18-19,30H,1H3,(H,28,29)/t18-,19-,23+,24+/m1/s1
InChIKeyFAICYRRTYYZDFQ-VSQYNUGQSA-N
MW499.93 g/mol
LogP2.68
Rot. Bonds4

About (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

(2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129138566) has the molecular formula C24H18ClNO7S and a molecular weight of 499.93 g/mol. Its IUPAC name is (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129138566
Molecular FormulaC24H18ClNO7S
Molecular Weight499.93 g/mol
Exact Mass499.05
IUPAC Name(2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)C(=O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H18ClNO7S/c1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h2-12,18-19,30H,1H3,(H,28,29)/t18-,19-,23+,24+/m1/s1
InChIKeyFAICYRRTYYZDFQ-VSQYNUGQSA-N
XLogP2.68
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-N,N-dimethyl-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138756
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138545
10-Chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138549
(2S,3R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138656
(2S,3R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138715
(2S,3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138737
(2R,5S,6R)-6-(4-bromophenyl)-10-chloro-4-fluoro-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138834
(2R,4R,5S,6R)-10-chloro-6-(4-fluorophenyl)-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138874
(2R,4R,5S,6R)-10-chloro-6-[4-(difluoromethyl)phenyl]-2-hydroxy-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129138889
10-Chloro-6-[4-(difluoromethyl)phenyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129139112
(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129139174
(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
CID 129139260

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129138566) is (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is CS(=O)(=O)c1ccc([C@@]23Oc4cc(Cl)cnc4[C@]2(O)C(=O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is FAICYRRTYYZDFQ-VSQYNUGQSA-N. The full InChI is InChI=1S/C24H18ClNO7S/c1-34(31,32)16-9-7-14(8-10-16)24-19(13-5-3-2-4-6-13)18(22(28)29)21(27)23(24,30)20-17(33-24)11-15(25)12-26-20/h2-12,18-19,30H,1H3,(H,28,29)/t18-,19-,23+,24+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 499.93 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-10-chloro-2-hydroxy-6-(4-methylsulfonylphenyl)-3-oxo-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129138566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).