sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate

C22H21F2NaO4 — CID 23712447

IUPACsodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
SMILESCC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C22H22F2O4.Na/c1-14(2-11-19(25)12-20(26)13-21(27)28)22(15-3-7-17(23)8-4-15)16-5-9-18(24)10-6-16;/h2-11,19-20,25-26H,12-13H2,1H3,(H,27,28);/q;+1/p-1/b11-2+;/t19-,20-;/m1./s1
InChIKeyUJMUETCVNBOGPK-UMONUOIXSA-M
MW410.39 g/mol
LogP-0.40
Rot. Bonds8

About sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate

sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate (PubChem CID 23712447) has the molecular formula C22H21F2NaO4 and a molecular weight of 410.39 g/mol. Its IUPAC name is sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate.

Molecular Properties

Compound Namesodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
PubChem CID23712447
Molecular FormulaC22H21F2NaO4
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Namesodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
SMILESCC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C22H22F2O4.Na/c1-14(2-11-19(25)12-20(26)13-21(27)28)22(15-3-7-17(23)8-4-15)16-5-9-18(24)10-6-16;/h2-11,19-20,25-26H,12-13H2,1H3,(H,27,28);/q;+1/p-1/b11-2+;/t19-,20-;/m1./s1
InChIKeyUJMUETCVNBOGPK-UMONUOIXSA-M
XLogP-0.40
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
The IUPAC name of sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate (CID 23712447) is sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate.
What is the SMILES notation for sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
The canonical SMILES for sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate is CC(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
The InChIKey is UJMUETCVNBOGPK-UMONUOIXSA-M. The full InChI is InChI=1S/C22H22F2O4.Na/c1-14(2-11-19(25)12-20(26)13-21(27)28)22(15-3-7-17(23)8-4-15)16-5-9-18(24)10-6-16;/h2-11,19-20,25-26H,12-13H2,1H3,(H,27,28);/q;+1/p-1/b11-2+;/t19-,20-;/m1./s1.
What are the key properties of sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate has a molecular weight of 410.39 g/mol, XLogP of -0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate is sourced from PubChem (CID 23712447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).