(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H22N2O4S — CID 51972802

IUPAC(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C14H22N2O4S/c1-10-13(11(2)20-15-10)21(18,19)16-8-7-14(17)6-4-3-5-12(14)9-16/h12,17H,3-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyASTIIPLUFLEDIX-OCCSQVGLSA-N
MW314.41 g/mol
LogP1.61
Rot. Bonds2

About (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 51972802) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID51972802
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1noc(C)c1S(=O)(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C14H22N2O4S/c1-10-13(11(2)20-15-10)21(18,19)16-8-7-14(17)6-4-3-5-12(14)9-16/h12,17H,3-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyASTIIPLUFLEDIX-OCCSQVGLSA-N
XLogP1.61
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 51972802) is (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1noc(C)c1S(=O)(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is ASTIIPLUFLEDIX-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-13(11(2)20-15-10)21(18,19)16-8-7-14(17)6-4-3-5-12(14)9-16/h12,17H,3-9H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 314.41 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 51972802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).