(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one

C16H19NO5S — CID 132602276

IUPAC(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
SMILESCO[C@@H]1C=C2C(=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C16H19NO5S/c1-10-3-5-12(6-4-10)23(20,21)17-9-11-7-14(18)15(22-2)8-13(11)16(17)19/h3-6,8,11,14-15,18H,7,9H2,1-2H3/t11-,14+,15+/m0/s1
InChIKeyYARYPTCBHUZEIC-NILFDRSVSA-N
MW337.40 g/mol
LogP0.85
Rot. Bonds3

About (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one

(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one (PubChem CID 132602276) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
PubChem CID132602276
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
SMILESCO[C@@H]1C=C2C(=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C16H19NO5S/c1-10-3-5-12(6-4-10)23(20,21)17-9-11-7-14(18)15(22-2)8-13(11)16(17)19/h3-6,8,11,14-15,18H,7,9H2,1-2H3/t11-,14+,15+/m0/s1
InChIKeyYARYPTCBHUZEIC-NILFDRSVSA-N
XLogP0.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(4aR)-2-(4-methylphenyl)sulfonyl-4,4a,5,7-tetrahydro-3H-isoquinoline-1,6-dione
CID 102069126
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one (CID 132602276) is (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one is CO[C@@H]1C=C2C(=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
The InChIKey is YARYPTCBHUZEIC-NILFDRSVSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-10-3-5-12(6-4-10)23(20,21)17-9-11-7-14(18)15(22-2)8-13(11)16(17)19/h3-6,8,11,14-15,18H,7,9H2,1-2H3/t11-,14+,15+/m0/s1.
What are the key properties of (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one?
(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one has a molecular weight of 337.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 132602276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).