(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C26H33NO — CID 11624985

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-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](c1ccccc1)N(C/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C26H33NO/c1-20-16-17-23-24(19-20)28-25(22-14-8-5-9-15-22)27(26(23,2)3)18-10-13-21-11-6-4-7-12-21/h4-15,20,23-25H,16-19H2,1-3H3/b13-10+/t20-,23-,24-,25+/m1/s1
InChIKeyJGJSIECRMKHBLA-YJVANFDJSA-N
MW375.56 g/mol
LogP6.31
Rot. Bonds4

About (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 11624985) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID11624985
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-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](c1ccccc1)N(C/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C26H33NO/c1-20-16-17-23-24(19-20)28-25(22-14-8-5-9-15-22)27(26(23,2)3)18-10-13-21-11-6-4-7-12-21/h4-15,20,23-25H,16-19H2,1-3H3/b13-10+/t20-,23-,24-,25+/m1/s1
InChIKeyJGJSIECRMKHBLA-YJVANFDJSA-N
XLogP6.31
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 ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

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CID 10432552
4-(2-Benzhydryloxy-ethyl)-1-(4-methyl-benzyl)-piperidine
CID 10501125
4-(2-Di-p-tolylmethoxy-ethyl)-1-phenethyl-piperidine
CID 10622414
1'-Benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10903339
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CID 11122727

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11624985) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-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](c1ccccc1)N(C/C=C/c1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is JGJSIECRMKHBLA-YJVANFDJSA-N. The full InChI is InChI=1S/C26H33NO/c1-20-16-17-23-24(19-20)28-25(22-14-8-5-9-15-22)27(26(23,2)3)18-10-13-21-11-6-4-7-12-21/h4-15,20,23-25H,16-19H2,1-3H3/b13-10+/t20-,23-,24-,25+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 375.56 g/mol, XLogP of 6.31, 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)-4,4,7-trimethyl-2-phenyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11624985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).