[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate

C22H36O4 — CID 163101575

IUPAC[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
SMILESC=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C22H36O4/c1-8-22(7,25)15-20(24)12-18(5)14-21(26-19(6)23)13-17(4)11-9-10-16(2)3/h8,10,12-13,20-21,24-25H,1,9,11,14-15H2,2-7H3/b17-13+,18-12+/t20-,21+,22+/m0/s1
InChIKeyYAEGYCQOFMRYAJ-YVAJIRIDSA-N
MW364.53 g/mol
LogP4.64
Rot. Bonds11

About [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate

[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate (PubChem CID 163101575) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
PubChem CID163101575
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate
SMILESC=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O
InChIInChI=1S/C22H36O4/c1-8-22(7,25)15-20(24)12-18(5)14-21(26-19(6)23)13-17(4)11-9-10-16(2)3/h8,10,12-13,20-21,24-25H,1,9,11,14-15H2,2-7H3/b17-13+,18-12+/t20-,21+,22+/m0/s1
InChIKeyYAEGYCQOFMRYAJ-YVAJIRIDSA-N
XLogP4.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol
CID 10734640
[(6E)-8-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate
CID 14707121
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
[(6E)-3-hydroxy-3,7,11-trimethyl-9-oxododeca-1,6,10-trien-5-yl] acetate
CID 102239687
[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyl-8-oxododeca-2,6,11-trien-4-yl] acetate
CID 162896612
(3,11-dihydroxy-3,7,11-trimethyldodeca-1,6,9-trien-5-yl) acetate
CID 162926781
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
(3R,5R,6E,10R)-3,7,11-trimethyldodeca-1,6,11-triene-3,5,10-triol
CID 162965161
[5-acetyloxy-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
CID 54029570
(2E)-1-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 87863906
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966

Frequently Asked Questions

What is the IUPAC name of [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
The IUPAC name of [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate (CID 163101575) is [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate.
What is the SMILES notation for [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
The canonical SMILES for [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate is C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O.
What is the InChIKey of [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
The InChIKey is YAEGYCQOFMRYAJ-YVAJIRIDSA-N. The full InChI is InChI=1S/C22H36O4/c1-8-22(7,25)15-20(24)12-18(5)14-21(26-19(6)23)13-17(4)11-9-10-16(2)3/h8,10,12-13,20-21,24-25H,1,9,11,14-15H2,2-7H3/b17-13+,18-12+/t20-,21+,22+/m0/s1.
What are the key properties of [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate?
[(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8S,10E,12R,14S)-12,14-dihydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-8-yl] acetate is sourced from PubChem (CID 163101575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).