[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate

C22H30O5S — CID 169074608

IUPAC[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
SMILESCC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30O5S/c1-3-4-7-10-20(23)11-8-5-6-9-12-21(24)17-18-27-28(25,26)22-15-13-19(2)14-16-22/h4-9,11-16,20-21,23-24H,3,10,17-18H2,1-2H3/b6-5+,7-4-,11-8+,12-9+/t20-,21+/m0/s1
InChIKeyBHEJGTJUBBVCBF-RVCACNGLSA-N
MW406.54 g/mol
LogP3.84
Rot. Bonds12

About [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate

[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate (PubChem CID 169074608) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
PubChem CID169074608
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate
SMILESCC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H30O5S/c1-3-4-7-10-20(23)11-8-5-6-9-12-21(24)17-18-27-28(25,26)22-15-13-19(2)14-16-22/h4-9,11-16,20-21,23-24H,3,10,17-18H2,1-2H3/b6-5+,7-4-,11-8+,12-9+/t20-,21+/m0/s1
InChIKeyBHEJGTJUBBVCBF-RVCACNGLSA-N
XLogP3.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(Z,2S,3S)-3-chloro-2-hydroxyoct-5-enyl] 4-methylbenzenesulfonate
CID 141478983
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 4-methylbenzenesulfonate
CID 14189671
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(E,5R)-5-hydroxy-7,7-dimethoxyhept-3-enyl] 4-methylbenzenesulfonate
CID 134941052
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034

Frequently Asked Questions

What is the IUPAC name of [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate (CID 169074608) is [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate is CC/C=C\C[C@H](O)/C=C/C=C/C=C/[C@@H](O)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate?
The InChIKey is BHEJGTJUBBVCBF-RVCACNGLSA-N. The full InChI is InChI=1S/C22H30O5S/c1-3-4-7-10-20(23)11-8-5-6-9-12-21(24)17-18-27-28(25,26)22-15-13-19(2)14-16-22/h4-9,11-16,20-21,23-24H,3,10,17-18H2,1-2H3/b6-5+,7-4-,11-8+,12-9+/t20-,21+/m0/s1.
What are the key properties of [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate?
[(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate has a molecular weight of 406.54 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4E,6E,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 169074608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).