(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

C16H20N2O4S — CID 124829189

IUPAC(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESO=S(=O)(Cc1noc2ccccc12)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C16H20N2O4S/c19-23(20,11-14-13-5-1-2-6-16(13)22-17-14)18-8-7-15-12(10-18)4-3-9-21-15/h1-2,5-6,12,15H,3-4,7-11H2/t12-,15+/m0/s1
InChIKeyCAGQDLQFTHEXLB-SWLSCSKDSA-N
MW336.41 g/mol
LogP2.16
Rot. Bonds3

About (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine

(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 124829189) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID124829189
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESO=S(=O)(Cc1noc2ccccc12)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C16H20N2O4S/c19-23(20,11-14-13-5-1-2-6-16(13)22-17-14)18-8-7-15-12(10-18)4-3-9-21-15/h1-2,5-6,12,15H,3-4,7-11H2/t12-,15+/m0/s1
InChIKeyCAGQDLQFTHEXLB-SWLSCSKDSA-N
XLogP2.16
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 124829189) is (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is O=S(=O)(Cc1noc2ccccc12)N1CC[C@H]2OCCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is CAGQDLQFTHEXLB-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H20N2O4S/c19-23(20,11-14-13-5-1-2-6-16(13)22-17-14)18-8-7-15-12(10-18)4-3-9-21-15/h1-2,5-6,12,15H,3-4,7-11H2/t12-,15+/m0/s1.
What are the key properties of (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 336.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 124829189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).