(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate

C19H20O6 — CID 72786169

IUPAC(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
SMILESCC(=CC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C)CO
InChIInChI=1S/C19H20O6/c1-11(10-20)6-18(22)24-16-8-13-7-12-4-5-17(21)23-14(12)9-15(13)25-19(16,2)3/h4-7,9,16,20H,8,10H2,1-3H3
InChIKeyZANSSGQMUOIRJB-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.36
Rot. Bonds3

About (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate

(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate (PubChem CID 72786169) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
PubChem CID72786169
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
SMILESCC(=CC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C)CO
InChIInChI=1S/C19H20O6/c1-11(10-20)6-18(22)24-16-8-13-7-12-4-5-17(21)23-14(12)9-15(13)25-19(16,2)3/h4-7,9,16,20H,8,10H2,1-3H3
InChIKeyZANSSGQMUOIRJB-UHFFFAOYSA-N
XLogP2.36
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate?
The IUPAC name of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate (CID 72786169) is (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate.
What is the SMILES notation for (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate?
The canonical SMILES for (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate is CC(=CC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C)CO.
What is the InChIKey of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate?
The InChIKey is ZANSSGQMUOIRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-11(10-20)6-18(22)24-16-8-13-7-12-4-5-17(21)23-14(12)9-15(13)25-19(16,2)3/h4-7,9,16,20H,8,10H2,1-3H3.
What are the key properties of (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate?
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate has a molecular weight of 344.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate is sourced from PubChem (CID 72786169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).