(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one

C26H25FO3 — CID 88615917

IUPAC(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)C(c2ccccc2)=CC(c2ccc(F)cc2)=C1/C=C/[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C26H25FO3/c1-26(2)23(13-12-21-14-20(28)15-25(29)30-21)22(17-8-10-19(27)11-9-17)16-24(26)18-6-4-3-5-7-18/h3-13,16,20-21,28H,14-15H2,1-2H3/b13-12+/t20-,21-/m0/s1
InChIKeyGXHHTDKBDFBPIS-TVTVEFKISA-N
MW404.48 g/mol
LogP5.33
Rot. Bonds4

About (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 88615917) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID88615917
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC1(C)C(c2ccccc2)=CC(c2ccc(F)cc2)=C1/C=C/[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C26H25FO3/c1-26(2)23(13-12-21-14-20(28)15-25(29)30-21)22(17-8-10-19(27)11-9-17)16-24(26)18-6-4-3-5-7-18/h3-13,16,20-21,28H,14-15H2,1-2H3/b13-12+/t20-,21-/m0/s1
InChIKeyGXHHTDKBDFBPIS-TVTVEFKISA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 88615917) is (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one is CC1(C)C(c2ccccc2)=CC(c2ccc(F)cc2)=C1/C=C/[C@H]1C[C@H](O)CC(=O)O1.
What is the InChIKey of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is GXHHTDKBDFBPIS-TVTVEFKISA-N. The full InChI is InChI=1S/C26H25FO3/c1-26(2)23(13-12-21-14-20(28)15-25(29)30-21)22(17-8-10-19(27)11-9-17)16-24(26)18-6-4-3-5-7-18/h3-13,16,20-21,28H,14-15H2,1-2H3/b13-12+/t20-,21-/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 404.48 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 88615917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).