methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate

C22H24O4 — CID 6438614

IUPACmethyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)/C=C/C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O4/c1-26-22(25)16-20(24)15-19(23)13-8-14-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,19-20,23-24H,15-16H2,1H3/b13-8+/t19-,20-/m1/s1
InChIKeyNSZBOSJMBQKKKB-ZCBOBATRSA-N
MW352.43 g/mol
LogP3.35
Rot. Bonds8

About methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate

methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate (PubChem CID 6438614) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate.

Molecular Properties

Compound Namemethyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate
PubChem CID6438614
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namemethyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate
SMILESCOC(=O)C[C@H](O)C[C@H](O)/C=C/C=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24O4/c1-26-22(25)16-20(24)15-19(23)13-8-14-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,19-20,23-24H,15-16H2,1H3/b13-8+/t19-,20-/m1/s1
InChIKeyNSZBOSJMBQKKKB-ZCBOBATRSA-N
XLogP3.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 23712445
Sodium; [1-hydroxy-3-((E)-3-hydroxy-7-phenyl-hept-1-enyl)-cyclohexyl]-acetate
CID 44213761
sodium (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 44332700
sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate
CID 45268278
(E,5S)-5-hydroxy-8-[2-[(E,3R)-3-hydroxypent-1-enyl]phenyl]oct-6-enoic acid
CID 155518143
tert-butyl (4S,5S)-5-hydroxy-4-methyl-3-oxo-5-phenylpentanoate
CID 11065778
sodium (3R,5S,6E)-8-cyano-9,9-bis(4-fluorophenyl)-3,5-dihydroxynona-6,8-dienoate
CID 23685636
sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 23712447
6-Dibenzo[a,d]cyclohepten-5-ylidenemethyl-4-hydroxy-tetrahydro-pyran-2-one
CID 44345849
sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate
CID 45270842

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate?
The IUPAC name of methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate (CID 6438614) is methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate.
What is the SMILES notation for methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate?
The canonical SMILES for methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate is COC(=O)C[C@H](O)C[C@H](O)/C=C/C=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate?
The InChIKey is NSZBOSJMBQKKKB-ZCBOBATRSA-N. The full InChI is InChI=1S/C22H24O4/c1-26-22(25)16-20(24)15-19(23)13-8-14-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,19-20,23-24H,15-16H2,1H3/b13-8+/t19-,20-/m1/s1.
What are the key properties of methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate?
methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate has a molecular weight of 352.43 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate is sourced from PubChem (CID 6438614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).