(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one

C24H24F2O4 — CID 57096005

IUPAC(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one
SMILESCC(C)C(C=C[C@@]1(O)C[C@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H24F2O4/c1-15(2)21(11-12-24(29)14-20(27)13-22(28)30-24)23(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20,27,29H,13-14H2,1-2H3/t20-,24+/m1/s1
InChIKeyVBJJEPOIWXRWBM-YKSBVNFPSA-N
MW414.45 g/mol
LogP4.37
Rot. Bonds5

About (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one

(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one (PubChem CID 57096005) has the molecular formula C24H24F2O4 and a molecular weight of 414.45 g/mol. Its IUPAC name is (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one
PubChem CID57096005
Molecular FormulaC24H24F2O4
Molecular Weight414.45 g/mol
Exact Mass414.16
IUPAC Name(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one
SMILESCC(C)C(C=C[C@@]1(O)C[C@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C24H24F2O4/c1-15(2)21(11-12-24(29)14-20(27)13-22(28)30-24)23(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20,27,29H,13-14H2,1-2H3/t20-,24+/m1/s1
InChIKeyVBJJEPOIWXRWBM-YKSBVNFPSA-N
XLogP4.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.37
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 (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one (CID 57096005) is (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one is CC(C)C(C=C[C@@]1(O)C[C@H](O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one?
The InChIKey is VBJJEPOIWXRWBM-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H24F2O4/c1-15(2)21(11-12-24(29)14-20(27)13-22(28)30-24)23(16-3-7-18(25)8-4-16)17-5-9-19(26)10-6-17/h3-12,15,20,27,29H,13-14H2,1-2H3/t20-,24+/m1/s1.
What are the key properties of (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one?
(4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one has a molecular weight of 414.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[3-[bis(4-fluorophenyl)methylidene]-4-methylpent-1-enyl]-4,6-dihydroxyoxan-2-one is sourced from PubChem (CID 57096005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).