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

C24H20ClNO7S — CID 135356806

IUPAC(3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-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)cnc4C2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H20ClNO7S/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/h2-12,18-19,21,27,30H,1H3,(H,28,29)/t18-,19-,21-,23?,24+/m1/s1
InChIKeyIBYSWKWPGZECID-UROUJWNDSA-N
MW501.94 g/mol
LogP2.47
Rot. Bonds4

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

(3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 135356806) has the molecular formula C24H20ClNO7S and a molecular weight of 501.94 g/mol. Its IUPAC name is (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID135356806
Molecular FormulaC24H20ClNO7S
Molecular Weight501.94 g/mol
Exact Mass501.06
IUPAC Name(3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-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)cnc4C2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H20ClNO7S/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/h2-12,18-19,21,27,30H,1H3,(H,28,29)/t18-,19-,21-,23?,24+/m1/s1
InChIKeyIBYSWKWPGZECID-UROUJWNDSA-N
XLogP2.47
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 135356806) is (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-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 (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-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)cnc4C2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1.
What is the InChIKey of (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is IBYSWKWPGZECID-UROUJWNDSA-N. The full InChI is InChI=1S/C24H20ClNO7S/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/h2-12,18-19,21,27,30H,1H3,(H,28,29)/t18-,19-,21-,23?,24+/m1/s1.
What are the key properties of (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-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 501.94 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-10-chloro-2,3-dihydroxy-6-(4-methylsulfonylphenyl)-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 135356806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).