(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

C26H33NO — CID 11653690

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C26H33NO/c1-20-14-16-23-24(18-20)28-25(17-15-21-10-6-4-7-11-21)27(26(23,2)3)19-22-12-8-5-9-13-22/h4-13,15,17,20,23-25H,14,16,18-19H2,1-3H3/b17-15+/t20-,23-,24-,25+/m1/s1
InChIKeyZIIYBIFLBWTBMZ-NBMAUUMKSA-N
MW375.56 g/mol
LogP6.14
Rot. Bonds4

About (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

(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 (PubChem CID 11653690) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11653690
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C26H33NO/c1-20-14-16-23-24(18-20)28-25(17-15-21-10-6-4-7-11-21)27(26(23,2)3)19-22-12-8-5-9-13-22/h4-13,15,17,20,23-25H,14,16,18-19H2,1-3H3/b17-15+/t20-,23-,24-,25+/m1/s1
InChIKeyZIIYBIFLBWTBMZ-NBMAUUMKSA-N
XLogP6.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077366
[(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
(3S,6R,8R,10S,11R,14S,15R)-12-benzyl-2,2,6,14-tetramethyl-9,13-dioxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 11842799
(4aS,7R,8aR)-3-benzyl-2-[(2S)-butan-2-yl]-4,4,7-trimethyl-2-oxido-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-ium
CID 101395641
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-[(Z)-4-phenylbut-1-enyl]-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecan-13-one
CID 53244058
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359
(2S,3S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-oxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinin-2-yl]hexan-3-ol
CID 16752460
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
1,3-dibenzyl-2-[(Z)-2-phenylethenyl]imidazolidine
CID 92896790

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (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?
The InChIKey is ZIIYBIFLBWTBMZ-NBMAUUMKSA-N. The full InChI is InChI=1S/C26H33NO/c1-20-14-16-23-24(18-20)28-25(17-15-21-10-6-4-7-11-21)27(26(23,2)3)19-22-12-8-5-9-13-22/h4-13,15,17,20,23-25H,14,16,18-19H2,1-3H3/b17-15+/t20-,23-,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.56 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11653690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).