(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide

C25H39NO4S — CID 56850905

IUPAC(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide
SMILESCCCCCCCCCCCCCC[C@H]1OS(=O)O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(30-31(27)29-23)22-20-28-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23+,24-,31?/m0/s1
InChIKeyUZUHHTPFSBNLSW-UVYWWFNOSA-N
MW449.66 g/mol
LogP6.29
Rot. Bonds15

About (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide

(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide (PubChem CID 56850905) has the molecular formula C25H39NO4S and a molecular weight of 449.66 g/mol. Its IUPAC name is (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide
PubChem CID56850905
Molecular FormulaC25H39NO4S
Molecular Weight449.66 g/mol
Exact Mass449.26
IUPAC Name(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide
SMILESCCCCCCCCCCCCCC[C@H]1OS(=O)O[C@H]1[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C25H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(30-31(27)29-23)22-20-28-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23+,24-,31?/m0/s1
InChIKeyUZUHHTPFSBNLSW-UVYWWFNOSA-N
XLogP6.29
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
CID 46702810
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
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
CID 101213990
4-(1,3-dioxolan-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10998512
N-[1-[[(4R)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]methoxy]decan-3-yl]acetamide
CID 59968039
1-[(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methoxy]decan-3-yl dodecanoate
CID 72533442
6-butyl-5-methyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 5102402
1,1'-biphenyl;hexadecane
CID 173308514
(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 98766627

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide (CID 56850905) is (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide is CCCCCCCCCCCCCC[C@H]1OS(=O)O[C@H]1[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide?
The InChIKey is UZUHHTPFSBNLSW-UVYWWFNOSA-N. The full InChI is InChI=1S/C25H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24(30-31(27)29-23)22-20-28-25(26-22)21-17-14-13-15-18-21/h13-15,17-18,22-24H,2-12,16,19-20H2,1H3/t22-,23+,24-,31?/m0/s1.
What are the key properties of (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide?
(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide has a molecular weight of 449.66 g/mol, XLogP of 6.29, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 56850905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).