7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione

C17H18O3 — CID 3831496

IUPAC7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1ccccc1
InChIInChI=1S/C17H18O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-7,12H,8-10H2,1-2H3
InChIKeyACKKSNYRXQNYHT-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.36
Rot. Bonds1

About 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione

7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione (PubChem CID 3831496) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione
PubChem CID3831496
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1ccccc1
InChIInChI=1S/C17H18O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-7,12H,8-10H2,1-2H3
InChIKeyACKKSNYRXQNYHT-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The IUPAC name of 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione (CID 3831496) is 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione.
What is the SMILES notation for 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The canonical SMILES for 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione is CC1(C)CC(=O)C2=C(C1)OC(=O)CC2c1ccccc1.
What is the InChIKey of 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione?
The InChIKey is ACKKSNYRXQNYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-7,12H,8-10H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione?
7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione has a molecular weight of 270.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydrochromene-2,5-dione is sourced from PubChem (CID 3831496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).