(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol

C31H35NO4 — CID 135026705

IUPAC(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol
SMILESC=C/C=C/[C@H]1CON(Cc2ccccc2)[C@@H]([C@H](O)COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H35NO4/c1-2-3-19-28-23-36-32(20-25-13-7-4-8-14-25)30(31(28)35-22-27-17-11-6-12-18-27)29(33)24-34-21-26-15-9-5-10-16-26/h2-19,28-31,33H,1,20-24H2/b19-3+/t28-,29+,30-,31+/m0/s1
InChIKeyMDBDMSKWIFUHRR-CJGYCYMSSA-N
MW485.62 g/mol
LogP5.32
Rot. Bonds12

About (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol

(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol (PubChem CID 135026705) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol
PubChem CID135026705
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol
SMILESC=C/C=C/[C@H]1CON(Cc2ccccc2)[C@@H]([C@H](O)COCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C31H35NO4/c1-2-3-19-28-23-36-32(20-25-13-7-4-8-14-25)30(31(28)35-22-27-17-11-6-12-18-27)29(33)24-34-21-26-15-9-5-10-16-26/h2-19,28-31,33H,1,20-24H2/b19-3+/t28-,29+,30-,31+/m0/s1
InChIKeyMDBDMSKWIFUHRR-CJGYCYMSSA-N
XLogP5.32
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol
CID 127026609
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
1-(4-Benzylmorpholin-4-ium-4-yl)-3-phenylmethoxypropan-2-ol
CID 4071047
(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
CID 72707772
(3S,4S,5R,6R,7R)-1-benzyl-5,6-bis(phenylmethoxy)-7-(phenylmethoxymethyl)azepane-3,4-diol
CID 101881806
[(2R,3S,4R,5R,6R)-1-benzyl-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-yl]methyl acetate
CID 140255140
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
(3S,4R,5R)-1-benzyl-3-(fluoromethyl)-5-phenylmethoxypiperidin-4-ol
CID 59533561
(3R,4R,5R)-1-benzyl-3-(benzyloxy)-5-(fluoromethyl)piperidin-4-ol
CID 66734926
(3R,4R,5R)-1-benzyl-3,4-bis(benzyloxy)-5-(fluoromethyl)piperidin-4-ol
CID 66738030
1-Benzyl-3-(fluoromethyl)-5-phenylmethoxypiperidin-4-ol
CID 72318875
1-Benzyl-3-(fluoromethyl)-4,5-bis(phenylmethoxy)piperidin-4-ol
CID 77182830

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol?
The IUPAC name of (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol (CID 135026705) is (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol.
What is the SMILES notation for (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol?
The canonical SMILES for (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol is C=C/C=C/[C@H]1CON(Cc2ccccc2)[C@@H]([C@H](O)COCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol?
The InChIKey is MDBDMSKWIFUHRR-CJGYCYMSSA-N. The full InChI is InChI=1S/C31H35NO4/c1-2-3-19-28-23-36-32(20-25-13-7-4-8-14-25)30(31(28)35-22-27-17-11-6-12-18-27)29(33)24-34-21-26-15-9-5-10-16-26/h2-19,28-31,33H,1,20-24H2/b19-3+/t28-,29+,30-,31+/m0/s1.
What are the key properties of (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol?
(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol has a molecular weight of 485.62 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol is sourced from PubChem (CID 135026705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).