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

C22H21F2O4- — CID 91928898

IUPAC(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
InChIInChI=1S/C22H22F2O4/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)/p-1/b11-2+/t19-,20-/m1/s1
InChIKeyHFIHSHWOSGBLEQ-VPBDITOFSA-M
MW387.40 g/mol
LogP2.59
Rot. Bonds8

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

(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate (PubChem CID 91928898) has the molecular formula C22H21F2O4- and a molecular weight of 387.40 g/mol. Its IUPAC name is (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate.

Molecular Properties

Compound Name(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
PubChem CID91928898
Molecular FormulaC22H21F2O4-
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name(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
InChIInChI=1S/C22H22F2O4/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)/p-1/b11-2+/t19-,20-/m1/s1
InChIKeyHFIHSHWOSGBLEQ-VPBDITOFSA-M
XLogP2.59
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.59
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 (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
The IUPAC name of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate (CID 91928898) is (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate.
What is the SMILES notation for (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
The canonical SMILES for (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.
What is the InChIKey of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
The InChIKey is HFIHSHWOSGBLEQ-VPBDITOFSA-M. The full InChI is InChI=1S/C22H22F2O4/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)/p-1/b11-2+/t19-,20-/m1/s1.
What are the key properties of (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate?
(3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate has a molecular weight of 387.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate is sourced from PubChem (CID 91928898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).