(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

C23H29FO4 — CID 14677877

IUPAC(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOC1(C)CC(c2ccc(F)cc2)=C(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H29FO4/c1-22(2)14-23(3,27-4)13-19(15-5-7-16(24)8-6-15)20(22)10-9-18-11-17(25)12-21(26)28-18/h5-10,17-18,25H,11-14H2,1-4H3/b10-9+/t17-,18-,23?/m1/s1
InChIKeyKMCIXVDGADONMG-RJVNIAIDSA-N
MW388.48 g/mol
LogP4.43
Rot. Bonds4

About (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14677877) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14677877
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCOC1(C)CC(c2ccc(F)cc2)=C(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C23H29FO4/c1-22(2)14-23(3,27-4)13-19(15-5-7-16(24)8-6-15)20(22)10-9-18-11-17(25)12-21(26)28-18/h5-10,17-18,25H,11-14H2,1-4H3/b10-9+/t17-,18-,23?/m1/s1
InChIKeyKMCIXVDGADONMG-RJVNIAIDSA-N
XLogP4.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14677877) is (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is COC1(C)CC(c2ccc(F)cc2)=C(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)C(C)(C)C1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is KMCIXVDGADONMG-RJVNIAIDSA-N. The full InChI is InChI=1S/C23H29FO4/c1-22(2)14-23(3,27-4)13-19(15-5-7-16(24)8-6-15)20(22)10-9-18-11-17(25)12-21(26)28-18/h5-10,17-18,25H,11-14H2,1-4H3/b10-9+/t17-,18-,23?/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 388.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4-methoxy-4,6,6-trimethylcyclohexen-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14677877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).