(1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one

C16H21NO4S — CID 23628408

IUPAC(1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)O[C@H](C)[C@H]3C2)cc1
InChIInChI=1S/C16H21NO4S/c1-11-3-5-14(6-4-11)22(19,20)17-8-7-13-9-16(18)21-12(2)15(13)10-17/h3-6,12-13,15H,7-10H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyPIVHNBJQGFGHGN-UMVBOHGHSA-N
MW323.41 g/mol
LogP1.96
Rot. Bonds2

About (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one

(1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one (PubChem CID 23628408) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one
PubChem CID23628408
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)O[C@H](C)[C@H]3C2)cc1
InChIInChI=1S/C16H21NO4S/c1-11-3-5-14(6-4-11)22(19,20)17-8-7-13-9-16(18)21-12(2)15(13)10-17/h3-6,12-13,15H,7-10H2,1-2H3/t12-,13-,15-/m1/s1
InChIKeyPIVHNBJQGFGHGN-UMVBOHGHSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one?
The IUPAC name of (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one (CID 23628408) is (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one.
What is the SMILES notation for (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one?
The canonical SMILES for (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one is Cc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)O[C@H](C)[C@H]3C2)cc1.
What is the InChIKey of (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one?
The InChIKey is PIVHNBJQGFGHGN-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-3-5-14(6-4-11)22(19,20)17-8-7-13-9-16(18)21-12(2)15(13)10-17/h3-6,12-13,15H,7-10H2,1-2H3/t12-,13-,15-/m1/s1.
What are the key properties of (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one?
(1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one has a molecular weight of 323.41 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aR)-1-methyl-7-(4-methylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydro-1H-pyrano[3,4-c]pyridin-3-one is sourced from PubChem (CID 23628408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).