(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid

C23H25NO8S — CID 11236871

IUPAC(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@H]3OC(C)(C)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C23H25NO8S/c1-14-9-11-16(12-10-14)33(28,29)24-17(22(26)27)18(30-13-15-7-5-4-6-8-15)19-20(21(24)25)32-23(2,3)31-19/h4-12,17-20H,13H2,1-3H3,(H,26,27)/t17-,18-,19+,20+/m1/s1
InChIKeyGRAQLCOLZGGTNF-ZRNYENFQSA-N
MW475.52 g/mol
LogP2.08
Rot. Bonds6

About (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid

(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 11236871) has the molecular formula C23H25NO8S and a molecular weight of 475.52 g/mol. Its IUPAC name is (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid
PubChem CID11236871
Molecular FormulaC23H25NO8S
Molecular Weight475.52 g/mol
Exact Mass475.13
IUPAC Name(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@H]3OC(C)(C)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C23H25NO8S/c1-14-9-11-16(12-10-14)33(28,29)24-17(22(26)27)18(30-13-15-7-5-4-6-8-15)19-20(21(24)25)32-23(2,3)31-19/h4-12,17-20H,13H2,1-3H3,(H,26,27)/t17-,18-,19+,20+/m1/s1
InChIKeyGRAQLCOLZGGTNF-ZRNYENFQSA-N
XLogP2.08
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 45378579
methyl (1S,2S,6R,7S,9S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 10861848
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177
[(3S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11387795
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 23258730
N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide
CID 102112991

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid (CID 11236871) is (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid is Cc1ccc(S(=O)(=O)N2C(=O)[C@H]3OC(C)(C)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is GRAQLCOLZGGTNF-ZRNYENFQSA-N. The full InChI is InChI=1S/C23H25NO8S/c1-14-9-11-16(12-10-14)33(28,29)24-17(22(26)27)18(30-13-15-7-5-4-6-8-15)19-20(21(24)25)32-23(2,3)31-19/h4-12,17-20H,13H2,1-3H3,(H,26,27)/t17-,18-,19+,20+/m1/s1.
What are the key properties of (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid?
(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 475.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 11236871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).