[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate

C24H26O7S — CID 11294078

IUPAC[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate
SMILESCC(=O)OCC(/C=C(\[C@H](OC(C)=O)c1ccccc1)[S@@](=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C24H26O7S/c1-16-10-12-22(13-11-16)32(28)23(14-21(30-18(3)26)15-29-17(2)25)24(31-19(4)27)20-8-6-5-7-9-20/h5-14,21,24H,15H2,1-4H3/b23-14+/t21?,24-,32+/m1/s1
InChIKeyAILKPHNJSNWQOJ-LTBVWIHNSA-N
MW458.53 g/mol
LogP3.79
Rot. Bonds9

About [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate

[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate (PubChem CID 11294078) has the molecular formula C24H26O7S and a molecular weight of 458.53 g/mol. Its IUPAC name is [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate.

Molecular Properties

Compound Name[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate
PubChem CID11294078
Molecular FormulaC24H26O7S
Molecular Weight458.53 g/mol
Exact Mass458.14
IUPAC Name[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate
SMILESCC(=O)OCC(/C=C(\[C@H](OC(C)=O)c1ccccc1)[S@@](=O)c1ccc(C)cc1)OC(C)=O
InChIInChI=1S/C24H26O7S/c1-16-10-12-22(13-11-16)32(28)23(14-21(30-18(3)26)15-29-17(2)25)24(31-19(4)27)20-8-6-5-7-9-20/h5-14,21,24H,15H2,1-4H3/b23-14+/t21?,24-,32+/m1/s1
InChIKeyAILKPHNJSNWQOJ-LTBVWIHNSA-N
XLogP3.79
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(R)-[(Z,2S)-2-phenylhex-3-en-3-yl]sulfinyl]benzene
CID 10780444
1-methyl-4-[(E,2S)-2-phenylhex-3-en-3-yl]sulfinylbenzene
CID 14815272
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978
2-methylpropyl acetate;toluene
CID 19602176
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
[(2S)-2-phenylpropyl] acetate
CID 10261650
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
CID 101210456
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413

Frequently Asked Questions

What is the IUPAC name of [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate?
The IUPAC name of [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate (CID 11294078) is [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate.
What is the SMILES notation for [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate?
The canonical SMILES for [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate is CC(=O)OCC(/C=C(\[C@H](OC(C)=O)c1ccccc1)[S@@](=O)c1ccc(C)cc1)OC(C)=O.
What is the InChIKey of [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate?
The InChIKey is AILKPHNJSNWQOJ-LTBVWIHNSA-N. The full InChI is InChI=1S/C24H26O7S/c1-16-10-12-22(13-11-16)32(28)23(14-21(30-18(3)26)15-29-17(2)25)24(31-19(4)27)20-8-6-5-7-9-20/h5-14,21,24H,15H2,1-4H3/b23-14+/t21?,24-,32+/m1/s1.
What are the key properties of [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate?
[(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate has a molecular weight of 458.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R)-2,5-diacetyloxy-4-[(S)-(4-methylphenyl)sulfinyl]-5-phenylpent-3-enyl] acetate is sourced from PubChem (CID 11294078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).