(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol

C14H18ClNO2 — CID 11065421

IUPAC(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol
SMILESO[C@@]12CCCC[C@H]1O[C@@H](c1cccc(Cl)c1)NC2
InChIInChI=1S/C14H18ClNO2/c15-11-5-3-4-10(8-11)13-16-9-14(17)7-2-1-6-12(14)18-13/h3-5,8,12-13,16-17H,1-2,6-7,9H2/t12-,13+,14-/m1/s1
InChIKeyPYNHJGIFTCWSCS-HZSPNIEDSA-N
MW267.76 g/mol
LogP2.63
Rot. Bonds1

About (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol

(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol (PubChem CID 11065421) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol.

Molecular Properties

Compound Name(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol
PubChem CID11065421
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol
SMILESO[C@@]12CCCC[C@H]1O[C@@H](c1cccc(Cl)c1)NC2
InChIInChI=1S/C14H18ClNO2/c15-11-5-3-4-10(8-11)13-16-9-14(17)7-2-1-6-12(14)18-13/h3-5,8,12-13,16-17H,1-2,6-7,9H2/t12-,13+,14-/m1/s1
InChIKeyPYNHJGIFTCWSCS-HZSPNIEDSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol with MolForge

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Related Compounds

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(2S,3aS,7aR)-2-(3-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazole
CID 10082891
(1R,4aR,8aS)-1-(2,4-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 99943623
2-(3-chlorophenyl)cyclohexan-1-ol
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CID 154574647
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CID 103968911
2-(3-chlorophenyl)azepane;hydrochloride
CID 46835309
2-[(3-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81114973
1-(2,3-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 6456030
1-chloro-3-cyclobutylbenzene;methane
CID 178166077
1-(2,6-dichlorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 3307302

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol?
The IUPAC name of (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol (CID 11065421) is (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol.
What is the SMILES notation for (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol?
The canonical SMILES for (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol is O[C@@]12CCCC[C@H]1O[C@@H](c1cccc(Cl)c1)NC2.
What is the InChIKey of (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol?
The InChIKey is PYNHJGIFTCWSCS-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-11-5-3-4-10(8-11)13-16-9-14(17)7-2-1-6-12(14)18-13/h3-5,8,12-13,16-17H,1-2,6-7,9H2/t12-,13+,14-/m1/s1.
What are the key properties of (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol?
(2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol has a molecular weight of 267.76 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-2-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-4a-ol is sourced from PubChem (CID 11065421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).