(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

C20H29NO — CID 134880128

IUPAC(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
SMILESC[C@@H]1[C@H]2O[C@@H](/C=C/c3ccccc3)NC(C)(C)[C@@H]2CC[C@H]1C
InChIInChI=1S/C20H29NO/c1-14-10-12-17-19(15(14)2)22-18(21-20(17,3)4)13-11-16-8-6-5-7-9-16/h5-9,11,13-15,17-19,21H,10,12H2,1-4H3/b13-11+/t14-,15+,17-,18+,19-/m1/s1
InChIKeyXTBOECYTIJHMSG-IXYKAYDKSA-N
MW299.46 g/mol
LogP4.48
Rot. Bonds2

About (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

(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 (PubChem CID 134880128) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134880128
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(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
SMILESC[C@@H]1[C@H]2O[C@@H](/C=C/c3ccccc3)NC(C)(C)[C@@H]2CC[C@H]1C
InChIInChI=1S/C20H29NO/c1-14-10-12-17-19(15(14)2)22-18(21-20(17,3)4)13-11-16-8-6-5-7-9-16/h5-9,11,13-15,17-19,21H,10,12H2,1-4H3/b13-11+/t14-,15+,17-,18+,19-/m1/s1
InChIKeyXTBOECYTIJHMSG-IXYKAYDKSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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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,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
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300088
(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
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CID 59396580
(6R)-4,4,6-trimethyl-2-(2-phenylbutyl)-1,3-oxazinane
CID 141776105
(5R,8E)-5-(2-methylphenyl)-8-[(2Z)-2-propan-2-ylpenta-2,4-dienylidene]-2,3,4,4a,5,6,7,8a-octahydropyrano[3,2-c]pyridine
CID 143070049
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-phenylselanylethyl)-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10525381
(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-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10596668
(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10668233

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2O[C@@H](/C=C/c3ccccc3)NC(C)(C)[C@@H]2CC[C@H]1C.
What is the InChIKey of (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?
The InChIKey is XTBOECYTIJHMSG-IXYKAYDKSA-N. The full InChI is InChI=1S/C20H29NO/c1-14-10-12-17-19(15(14)2)22-18(21-20(17,3)4)13-11-16-8-6-5-7-9-16/h5-9,11,13-15,17-19,21H,10,12H2,1-4H3/b13-11+/t14-,15+,17-,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 299.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134880128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).