(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol

C25H41NO3 — CID 59097365

IUPAC(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(27)24(28)22-20-29-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24,27-28H,2-12,16,19-20H2,1H3/t22-,23-,24-/m0/s1
InChIKeyCEWVSACGCPXPIU-HJOGWXRNSA-N
MW403.61 g/mol
LogP5.64
Rot. Bonds16

About (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol

(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol (PubChem CID 59097365) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
PubChem CID59097365
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(27)24(28)22-20-29-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24,27-28H,2-12,16,19-20H2,1H3/t22-,23-,24-/m0/s1
InChIKeyCEWVSACGCPXPIU-HJOGWXRNSA-N
XLogP5.64
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
[(1S,2R)-1-hydroxy-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]butan-2-yl] methanesulfonate
CID 152893134
methyl (2S,3S)-2,3-dihydroxy-3-[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
CID 10706789
sodium;hydride;[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methanol;(3R)-1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-ol;(4S)-undecan-4-ol
CID 159317676
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988
4-(decoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 142009009
(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10025678
(3R)-10-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-ol
CID 69302465
(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide
CID 56850905
N-[1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-yl]acetamide
CID 59968039
N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
CID 101213990
1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate
CID 72533442

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol?
The IUPAC name of (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol (CID 59097365) is (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol?
The canonical SMILES for (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol is CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol?
The InChIKey is CEWVSACGCPXPIU-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(27)24(28)22-20-29-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24,27-28H,2-12,16,19-20H2,1H3/t22-,23-,24-/m0/s1.
What are the key properties of (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol?
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol has a molecular weight of 403.61 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol is sourced from PubChem (CID 59097365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).