[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate

C25H35NO3S — CID 11015504

IUPAC[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate
SMILESCC(C)=CCC/C(C)=C/CSC1=N[C@H](C(OC(=O)C(C)(C)C)c2ccccc2)CO1
InChIInChI=1S/C25H35NO3S/c1-18(2)11-10-12-19(3)15-16-30-24-26-21(17-28-24)22(20-13-8-7-9-14-20)29-23(27)25(4,5)6/h7-9,11,13-15,21-22H,10,12,16-17H2,1-6H3/b19-15+/t21-,22?/m0/s1
InChIKeyUPQVGZYKRFJVLW-AWPXZMOMSA-N
MW429.63 g/mol
LogP6.50
Rot. Bonds8

About [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate

[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate (PubChem CID 11015504) has the molecular formula C25H35NO3S and a molecular weight of 429.63 g/mol. Its IUPAC name is [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate
PubChem CID11015504
Molecular FormulaC25H35NO3S
Molecular Weight429.63 g/mol
Exact Mass429.23
IUPAC Name[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate
SMILESCC(C)=CCC/C(C)=C/CSC1=N[C@H](C(OC(=O)C(C)(C)C)c2ccccc2)CO1
InChIInChI=1S/C25H35NO3S/c1-18(2)11-10-12-19(3)15-16-30-24-26-21(17-28-24)22(20-13-8-7-9-14-20)29-23(27)25(4,5)6/h7-9,11,13-15,21-22H,10,12,16-17H2,1-6H3/b19-15+/t21-,22?/m0/s1
InChIKeyUPQVGZYKRFJVLW-AWPXZMOMSA-N
XLogP6.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)pyridine-3-carboxylic acid
CID 70117225
[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
CID 87471921
N-methyl-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzamide
CID 74403172
(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368663
4-(5,9-dimethyl-2-phenyldeca-4,8-dienoyl)oxy-2,4-diphenylbutanoic acid
CID 57137592
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
2-(4,8,12-trimethyltrideca-3,7,11-trienylsulfanyl)benzoic acid
CID 72986215
4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid
CID 149080973

Frequently Asked Questions

What is the IUPAC name of [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate?
The IUPAC name of [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate (CID 11015504) is [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate is CC(C)=CCC/C(C)=C/CSC1=N[C@H](C(OC(=O)C(C)(C)C)c2ccccc2)CO1.
What is the InChIKey of [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate?
The InChIKey is UPQVGZYKRFJVLW-AWPXZMOMSA-N. The full InChI is InChI=1S/C25H35NO3S/c1-18(2)11-10-12-19(3)15-16-30-24-26-21(17-28-24)22(20-13-8-7-9-14-20)29-23(27)25(4,5)6/h7-9,11,13-15,21-22H,10,12,16-17H2,1-6H3/b19-15+/t21-,22?/m0/s1.
What are the key properties of [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate?
[[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate has a molecular weight of 429.63 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-4,5-dihydro-1,3-oxazol-4-yl]-phenylmethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11015504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).