(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

C25H25ClO3 — CID 59578213

IUPAC(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESCc1cc(C)c2c(c1Cl)CC(=O)/C=C/CC/C=C/C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C25H25ClO3/c1-17-15-18(2)24(26)21-16-20(27)13-9-4-3-5-10-14-22(29-25(28)23(17)21)19-11-7-6-8-12-19/h5-13,15,22H,3-4,14,16H2,1-2H3/b10-5+,13-9+/t22-/m1/s1
InChIKeyQQXGNAZJYFFAKD-XYUMISKTSA-N
MW408.93 g/mol
LogP6.26
Rot. Bonds1

About (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (PubChem CID 59578213) has the molecular formula C25H25ClO3 and a molecular weight of 408.93 g/mol. Its IUPAC name is (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.

Molecular Properties

Compound Name(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
PubChem CID59578213
Molecular FormulaC25H25ClO3
Molecular Weight408.93 g/mol
Exact Mass408.15
IUPAC Name(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESCc1cc(C)c2c(c1Cl)CC(=O)/C=C/CC/C=C/C[C@H](c1ccccc1)OC2=O
InChIInChI=1S/C25H25ClO3/c1-17-15-18(2)24(26)21-16-20(27)13-9-4-3-5-10-14-22(29-25(28)23(17)21)19-11-7-6-8-12-19/h5-13,15,22H,3-4,14,16H2,1-2H3/b10-5+,13-9+/t22-/m1/s1
InChIKeyQQXGNAZJYFFAKD-XYUMISKTSA-N
XLogP6.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The IUPAC name of (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (CID 59578213) is (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.
What is the SMILES notation for (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The canonical SMILES for (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is Cc1cc(C)c2c(c1Cl)CC(=O)/C=C/CC/C=C/C[C@H](c1ccccc1)OC2=O.
What is the InChIKey of (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The InChIKey is QQXGNAZJYFFAKD-XYUMISKTSA-N. The full InChI is InChI=1S/C25H25ClO3/c1-17-15-18(2)24(26)21-16-20(27)13-9-4-3-5-10-14-22(29-25(28)23(17)21)19-11-7-6-8-12-19/h5-13,15,22H,3-4,14,16H2,1-2H3/b10-5+,13-9+/t22-/m1/s1.
What are the key properties of (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
(4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione has a molecular weight of 408.93 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,10E)-15-chloro-16,18-dimethyl-4-phenyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is sourced from PubChem (CID 59578213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).