[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone

C21H29NO3 — CID 56887606

IUPAC[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29NO3/c23-20(16-10-14-25-15-11-16)22-13-12-21(24,17-6-2-1-3-7-17)18-8-4-5-9-19(18)22/h1-3,6-7,16,18-19,24H,4-5,8-15H2/t18-,19-,21+/m0/s1
InChIKeyKMDKVRBTSXDOID-IRFCIJBXSA-N
MW343.47 g/mol
LogP3.09
Rot. Bonds2

About [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone

[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone (PubChem CID 56887606) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone
PubChem CID56887606
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C21H29NO3/c23-20(16-10-14-25-15-11-16)22-13-12-21(24,17-6-2-1-3-7-17)18-8-4-5-9-19(18)22/h1-3,6-7,16,18-19,24H,4-5,8-15H2/t18-,19-,21+/m0/s1
InChIKeyKMDKVRBTSXDOID-IRFCIJBXSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone (CID 56887606) is [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is KMDKVRBTSXDOID-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H29NO3/c23-20(16-10-14-25-15-11-16)22-13-12-21(24,17-6-2-1-3-7-17)18-8-4-5-9-19(18)22/h1-3,6-7,16,18-19,24H,4-5,8-15H2/t18-,19-,21+/m0/s1.
What are the key properties of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone?
[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 343.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 56887606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).