methyl (2S,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-carboxylate

C25H22ClNO7S — CID 129150478

IUPACmethyl (2S,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-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22ClNO7S/c1-33-23(29)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(30,22(19)28)21-18(34-25)12-16(26)13-27-21/h3-13,19-20,22,28,30H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyCYLYCQVGUVIMER-ZACHVALMSA-N
MW515.97 g/mol
LogP2.56
Rot. Bonds4

About methyl (2S,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-carboxylate

methyl (2S,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-carboxylate (PubChem CID 129150478) has the molecular formula C25H22ClNO7S and a molecular weight of 515.97 g/mol. Its IUPAC name is methyl (2S,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-carboxylate.

Molecular Properties

Compound Namemethyl (2S,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-carboxylate
PubChem CID129150478
Molecular FormulaC25H22ClNO7S
Molecular Weight515.97 g/mol
Exact Mass515.08
IUPAC Namemethyl (2S,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-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H22ClNO7S/c1-33-23(29)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(30,22(19)28)21-18(34-25)12-16(26)13-27-21/h3-13,19-20,22,28,30H,1-2H3/t19-,20-,22-,24+,25+/m1/s1
InChIKeyCYLYCQVGUVIMER-ZACHVALMSA-N
XLogP2.56
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,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-carboxylate?
The IUPAC name of methyl (2S,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-carboxylate (CID 129150478) is methyl (2S,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-carboxylate.
What is the SMILES notation for methyl (2S,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-carboxylate?
The canonical SMILES for methyl (2S,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-carboxylate is COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(S(C)(=O)=O)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,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-carboxylate?
The InChIKey is CYLYCQVGUVIMER-ZACHVALMSA-N. The full InChI is InChI=1S/C25H22ClNO7S/c1-33-23(29)19-20(14-6-4-3-5-7-14)25(15-8-10-17(11-9-15)35(2,31)32)24(30,22(19)28)21-18(34-25)12-16(26)13-27-21/h3-13,19-20,22,28,30H,1-2H3/t19-,20-,22-,24+,25+/m1/s1.
What are the key properties of methyl (2S,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-carboxylate?
methyl (2S,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-carboxylate has a molecular weight of 515.97 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,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-carboxylate is sourced from PubChem (CID 129150478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).