(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C14H18N2O5S — CID 146119698

IUPAC(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](O)C(=O)N(C)[C@@H]3C2)cc1
InChIInChI=1S/C14H18N2O5S/c1-15-12-8-16(7-11(12)13(17)14(15)18)22(19,20)10-5-3-9(21-2)4-6-10/h3-6,11-13,17H,7-8H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyOBAOSBZEQMOPPF-XQQFMLRXSA-N
MW326.37 g/mol
LogP-0.48
Rot. Bonds3

About (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119698) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119698
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](O)C(=O)N(C)[C@@H]3C2)cc1
InChIInChI=1S/C14H18N2O5S/c1-15-12-8-16(7-11(12)13(17)14(15)18)22(19,20)10-5-3-9(21-2)4-6-10/h3-6,11-13,17H,7-8H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyOBAOSBZEQMOPPF-XQQFMLRXSA-N
XLogP-0.48
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119698) is (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is COc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](O)C(=O)N(C)[C@@H]3C2)cc1.
What is the InChIKey of (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is OBAOSBZEQMOPPF-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-15-12-8-16(7-11(12)13(17)14(15)18)22(19,20)10-5-3-9(21-2)4-6-10/h3-6,11-13,17H,7-8H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 326.37 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)sulfonyl-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).