(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol

C26H39NO2 — CID 11258017

IUPAC(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol
SMILESC=CCC[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC(=C)C
InChIInChI=1S/C26H39NO2/c1-7-8-16-26(28,21-12-10-9-11-13-21)24-27(18-19(2)3)25(5,6)22-15-14-20(4)17-23(22)29-24/h7,9-13,20,22-24,28H,1-2,8,14-18H2,3-6H3/t20-,22-,23-,24+,26+/m1/s1
InChIKeyVCFDRLAMWSJEJK-FLMRIKBJSA-N
MW397.60 g/mol
LogP5.66
Rot. Bonds7

About (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol

(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol (PubChem CID 11258017) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol
PubChem CID11258017
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol
SMILESC=CCC[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC(=C)C
InChIInChI=1S/C26H39NO2/c1-7-8-16-26(28,21-12-10-9-11-13-21)24-27(18-19(2)3)25(5,6)22-15-14-20(4)17-23(22)29-24/h7,9-13,20,22-24,28H,1-2,8,14-18H2,3-6H3/t20-,22-,23-,24+,26+/m1/s1
InChIKeyVCFDRLAMWSJEJK-FLMRIKBJSA-N
XLogP5.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol with MolForge

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Related Compounds

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3-(4-Ethylphenyl)-1-morpholin-4-yl-2-phenylheptan-3-ol
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1-Morpholin-4-yl-2,3-diphenylnonan-3-ol
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2-(4-Ethylphenyl)-4-morpholin-4-yl-3-phenylbutan-2-ol
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6-Methyl-1-morpholin-4-yl-2,3-diphenylheptan-3-ol
CID 24747974
5-Methyl-1-morpholin-4-yl-2,3-diphenylhexan-3-ol
CID 24748016
3-(4-Ethylphenyl)-4-methyl-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 24748019
3-(4-Ethylphenyl)-1-morpholin-4-yl-2-phenylpentan-3-ol
CID 24748022
3-(4-Ethylphenyl)-5-methyl-1-morpholin-4-yl-2-phenylhexan-3-ol
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1-Morpholin-4-yl-2,3-diphenylheptan-3-ol
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2-(1-Methylpiperidin-4-yl)oxy-1,1-diphenylethanol
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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol?
The IUPAC name of (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol (CID 11258017) is (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol.
What is the SMILES notation for (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol?
The canonical SMILES for (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol is C=CCC[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC(=C)C.
What is the InChIKey of (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol?
The InChIKey is VCFDRLAMWSJEJK-FLMRIKBJSA-N. The full InChI is InChI=1S/C26H39NO2/c1-7-8-16-26(28,21-12-10-9-11-13-21)24-27(18-19(2)3)25(5,6)22-15-14-20(4)17-23(22)29-24/h7,9-13,20,22-24,28H,1-2,8,14-18H2,3-6H3/t20-,22-,23-,24+,26+/m1/s1.
What are the key properties of (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol?
(1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol has a molecular weight of 397.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylpent-4-en-1-ol is sourced from PubChem (CID 11258017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).