(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine

C23H37NOS — CID 10904881

IUPAC(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine
SMILESCCCC[C@@H](NCc1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S1
InChIInChI=1S/C23H37NOS/c1-5-6-12-20(24-16-18-10-8-7-9-11-18)22-25-21-15-17(2)13-14-19(21)23(3,4)26-22/h7-11,17,19-22,24H,5-6,12-16H2,1-4H3/t17-,19-,20-,21-,22-/m1/s1
InChIKeyARHBKPZKKJBYGC-MSEOUXRUSA-N
MW375.62 g/mol
LogP6.01
Rot. Bonds7

About (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine

(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine (PubChem CID 10904881) has the molecular formula C23H37NOS and a molecular weight of 375.62 g/mol. Its IUPAC name is (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine.

Molecular Properties

Compound Name(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine
PubChem CID10904881
Molecular FormulaC23H37NOS
Molecular Weight375.62 g/mol
Exact Mass375.26
IUPAC Name(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine
SMILESCCCC[C@@H](NCc1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S1
InChIInChI=1S/C23H37NOS/c1-5-6-12-20(24-16-18-10-8-7-9-11-18)22-25-21-15-17(2)13-14-19(21)23(3,4)26-22/h7-11,17,19-22,24H,5-6,12-16H2,1-4H3/t17-,19-,20-,21-,22-/m1/s1
InChIKeyARHBKPZKKJBYGC-MSEOUXRUSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine with MolForge

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Related Compounds

1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-2-phenylethanone
CID 11723439
(2R)-2-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenylpropan-2-ol
CID 134872766
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(1R,2R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-1-phenyl-2-tri(propan-2-yl)silyloxypropan-1-ol
CID 10413886
2-N-benzylhexane-1,2-diamine
CID 65385282
N-benzyl-1-(2,3-dimethyloxiran-2-yl)ethanamine
CID 23268450
N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
CID 155987267
N-benzyltridecan-6-amine
CID 166644944
(2R)-N-benzylheptan-2-amine
CID 14923313
[(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-yl]oxy-trimethylsilane
CID 11712540
1-(2,2-dimethylcyclopropyl)-4-phenyl-N-propylbutan-1-amine
CID 107004361

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine?
The IUPAC name of (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine (CID 10904881) is (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine.
What is the SMILES notation for (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine?
The canonical SMILES for (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine is CCCC[C@@H](NCc1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)S1.
What is the InChIKey of (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine?
The InChIKey is ARHBKPZKKJBYGC-MSEOUXRUSA-N. The full InChI is InChI=1S/C23H37NOS/c1-5-6-12-20(24-16-18-10-8-7-9-11-18)22-25-21-15-17(2)13-14-19(21)23(3,4)26-22/h7-11,17,19-22,24H,5-6,12-16H2,1-4H3/t17-,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine?
(1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine has a molecular weight of 375.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,4aR,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiin-2-yl]-N-benzylpentan-1-amine is sourced from PubChem (CID 10904881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).