(2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate

C19H20O5 — CID 558305

IUPAC(2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1OC2=CC(=O)C3OC=CC=C3C2=CC1(C)C
InChIInChI=1S/C19H20O5/c1-11(2)8-16(21)24-18-19(3,4)10-13-12-6-5-7-22-17(12)14(20)9-15(13)23-18/h5-10,17-18H,1-4H3
InChIKeyLIJJJYNZWNNUJK-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.11
Rot. Bonds2

About (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate

(2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate (PubChem CID 558305) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate
PubChem CID558305
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1OC2=CC(=O)C3OC=CC=C3C2=CC1(C)C
InChIInChI=1S/C19H20O5/c1-11(2)8-16(21)24-18-19(3,4)10-13-12-6-5-7-22-17(12)14(20)9-15(13)23-18/h5-10,17-18H,1-4H3
InChIKeyLIJJJYNZWNNUJK-UHFFFAOYSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate?
The IUPAC name of (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate (CID 558305) is (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate.
What is the SMILES notation for (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate?
The canonical SMILES for (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate is CC(C)=CC(=O)OC1OC2=CC(=O)C3OC=CC=C3C2=CC1(C)C.
What is the InChIKey of (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate?
The InChIKey is LIJJJYNZWNNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-11(2)8-16(21)24-18-19(3,4)10-13-12-6-5-7-22-17(12)14(20)9-15(13)23-18/h5-10,17-18H,1-4H3.
What are the key properties of (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate?
(2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate has a molecular weight of 328.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-6-oxo-3,6a-dihydropyrano[3,2-f]chromen-3-yl) 3-methylbut-2-enoate is sourced from PubChem (CID 558305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).