(1S)-1-[(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]-1-phenylbut-3-en-1-ol

C25H37NO2 — CID 11303636

IUPAC(1S)-1-[(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]-1-phenylbut-3-en-1-ol
SMILESC=CC[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1C/C=C/C
InChIInChI=1S/C25H37NO2/c1-6-8-17-26-23(25(27,16-7-2)20-12-10-9-11-13-20)28-22-18-19(3)14-15-21(22)24(26,4)5/h6-13,19,21-23,27H,2,14-18H2,1,3-5H3/b8-6+/t19-,21-,22-,23+,25+/m1/s1
InChIKeyLCTHKFDUZIQVPN-WNWZIICSSA-N
MW383.58 g/mol
LogP5.27
Rot. Bonds6

About (1S)-1-[(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]-1-phenylbut-3-en-1-ol

(1S)-1-[(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]-1-phenylbut-3-en-1-ol (PubChem CID 11303636) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (1S)-1-[(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]-1-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(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]-1-phenylbut-3-en-1-ol
PubChem CID11303636
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(1S)-1-[(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]-1-phenylbut-3-en-1-ol
SMILESC=CC[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1C/C=C/C
InChIInChI=1S/C25H37NO2/c1-6-8-17-26-23(25(27,16-7-2)20-12-10-9-11-13-20)28-22-18-19(3)14-15-21(22)24(26,4)5/h6-13,19,21-23,27H,2,14-18H2,1,3-5H3/b8-6+/t19-,21-,22-,23+,25+/m1/s1
InChIKeyLCTHKFDUZIQVPN-WNWZIICSSA-N
XLogP5.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.27
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)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylbut-3-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
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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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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)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylbut-3-en-1-ol?
The IUPAC name of (1S)-1-[(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]-1-phenylbut-3-en-1-ol (CID 11303636) is (1S)-1-[(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]-1-phenylbut-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(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]-1-phenylbut-3-en-1-ol?
The canonical SMILES for (1S)-1-[(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]-1-phenylbut-3-en-1-ol is C=CC[C@](O)(c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1C/C=C/C.
What is the InChIKey of (1S)-1-[(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]-1-phenylbut-3-en-1-ol?
The InChIKey is LCTHKFDUZIQVPN-WNWZIICSSA-N. The full InChI is InChI=1S/C25H37NO2/c1-6-8-17-26-23(25(27,16-7-2)20-12-10-9-11-13-20)28-22-18-19(3)14-15-21(22)24(26,4)5/h6-13,19,21-23,27H,2,14-18H2,1,3-5H3/b8-6+/t19-,21-,22-,23+,25+/m1/s1.
What are the key properties of (1S)-1-[(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]-1-phenylbut-3-en-1-ol?
(1S)-1-[(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]-1-phenylbut-3-en-1-ol has a molecular weight of 383.58 g/mol, XLogP of 5.27, 6 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)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1-phenylbut-3-en-1-ol is sourced from PubChem (CID 11303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).