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

C13H25NO3S — CID 124734107

IUPAC(4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCCCCCS(=O)(=O)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C13H25NO3S/c1-2-3-4-10-18(15,16)14-8-7-13-12(11-14)6-5-9-17-13/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyLWHWXDOGSWYPCB-QWHCGFSZSA-N
MW275.41 g/mol
LogP2.01
Rot. Bonds5

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

(4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (PubChem CID 124734107) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
PubChem CID124734107
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name(4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
SMILESCCCCCS(=O)(=O)N1CC[C@H]2OCCC[C@H]2C1
InChIInChI=1S/C13H25NO3S/c1-2-3-4-10-18(15,16)14-8-7-13-12(11-14)6-5-9-17-13/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyLWHWXDOGSWYPCB-QWHCGFSZSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine with MolForge

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Related Compounds

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CID 122068573
(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97331132
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CID 119971586
2-(bromomethyl)-4-butylsulfonylmorpholine
CID 81212170
(4aR,8aS)-6-(4-ethylsulfonylphenyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 99858151
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CID 124829189
N-[2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)ethyl]methanesulfonamide
CID 75469233
(1-butylsulfonylpiperidin-3-yl)methanol
CID 43589616
1-(1-butylsulfonylpyrrolidin-3-yl)-N-methylmethanamine
CID 63264016
6-(2-methoxyethylsulfonyl)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 136541403

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The IUPAC name of (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine (CID 124734107) is (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine.
What is the SMILES notation for (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The canonical SMILES for (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is CCCCCS(=O)(=O)N1CC[C@H]2OCCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
The InChIKey is LWHWXDOGSWYPCB-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-3-4-10-18(15,16)14-8-7-13-12(11-14)6-5-9-17-13/h12-13H,2-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine?
(4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine has a molecular weight of 275.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-pentylsulfonyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine is sourced from PubChem (CID 124734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).