(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C24H31NOSe — CID 10717416

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C([Se]c1ccccc1)c1ccccc1)NC2(C)C
InChIInChI=1S/C24H31NOSe/c1-17-14-15-20-21(16-17)26-23(25-24(20,2)3)22(18-10-6-4-7-11-18)27-19-12-8-5-9-13-19/h4-13,17,20-23,25H,14-16H2,1-3H3/t17-,20-,21-,22?,23+/m1/s1
InChIKeyGDOZHKVLNORGOR-VCHAZVNRSA-N
MW428.48 g/mol
LogP4.29
Rot. Bonds4

About (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 10717416) has the molecular formula C24H31NOSe and a molecular weight of 428.48 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID10717416
Molecular FormulaC24H31NOSe
Molecular Weight428.48 g/mol
Exact Mass429.16
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C([Se]c1ccccc1)c1ccccc1)NC2(C)C
InChIInChI=1S/C24H31NOSe/c1-17-14-15-20-21(16-17)26-23(25-24(20,2)3)22(18-10-6-4-7-11-18)27-19-12-8-5-9-13-19/h4-13,17,20-23,25H,14-16H2,1-3H3/t17-,20-,21-,22?,23+/m1/s1
InChIKeyGDOZHKVLNORGOR-VCHAZVNRSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 10832714
(2S,4aS,7R,8S,8aR)-4,4,7,8-tetramethyl-2-[(E)-2-phenylethenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 134880128
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-1-phenylselanylpropyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134930797
(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 134936167
4,4,6-Trimethyl-2-(1-naphthalen-1-ylethyl)-1,3-oxazinane
CID 15340758
Ethane;4,4,6-trimethyl-2-(1-naphthalen-1-ylethyl)-1,3-oxazinane
CID 141817972
7-Methyl-4a-phenyl-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 156783370
2-Benzhydryl-4-methoxypiperidine
CID 173030421
2-(2-Cyclohexyl-1-phenylethyl)-2,4,4,6-tetramethyl-1,3-oxazinane
CID 424032
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 10570909
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10576244
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10576245

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 10717416) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C([Se]c1ccccc1)c1ccccc1)NC2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is GDOZHKVLNORGOR-VCHAZVNRSA-N. The full InChI is InChI=1S/C24H31NOSe/c1-17-14-15-20-21(16-17)26-23(25-24(20,2)3)22(18-10-6-4-7-11-18)27-19-12-8-5-9-13-19/h4-13,17,20-23,25H,14-16H2,1-3H3/t17-,20-,21-,22?,23+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 428.48 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 10717416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).