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

C16H16O6 — CID 78385435

IUPAC(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
SMILESCC(=O)OC1C(O)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C16H16O6/c1-8(17)20-15-14(19)10-6-9-4-5-13(18)21-11(9)7-12(10)22-16(15,2)3/h4-7,14-15,19H,1-3H3
InChIKeyCLTUXUGTKSQSBM-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.93
Rot. Bonds1

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

(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate (PubChem CID 78385435) has the molecular formula C16H16O6 and a molecular weight of 304.30 g/mol. Its IUPAC name is (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
PubChem CID78385435
Molecular FormulaC16H16O6
Molecular Weight304.30 g/mol
Exact Mass304.09
IUPAC Name(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
SMILESCC(=O)OC1C(O)c2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C16H16O6/c1-8(17)20-15-14(19)10-6-9-4-5-13(18)21-11(9)7-12(10)22-16(15,2)3/h4-7,14-15,19H,1-3H3
InChIKeyCLTUXUGTKSQSBM-UHFFFAOYSA-N
XLogP1.93
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162938486
[(3S,4S)-3-acetyloxy-2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] acetate
CID 11256929
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
CID 53491952
[(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbut-2-enoate
CID 162923280
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
N-(2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl)-3-methylbut-2-enamide
CID 44518620
(3R)-2,2-dimethyl-3-(2-methylprop-2-enoxy)-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 45137417
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) N-cyclopentylcarbamate
CID 175795319
[(8R)-7,7-dimethyl-2-oxo-6,8-dihydropyrano[3,2-g]chromen-8-yl] 3-methylbut-2-enoate
CID 162987193
[(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbut-2-enoate
CID 162971142

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
The IUPAC name of (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate (CID 78385435) is (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate.
What is the SMILES notation for (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
The canonical SMILES for (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate is CC(=O)OC1C(O)c2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
The InChIKey is CLTUXUGTKSQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6/c1-8(17)20-15-14(19)10-6-9-4-5-13(18)21-11(9)7-12(10)22-16(15,2)3/h4-7,14-15,19H,1-3H3.
What are the key properties of (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate?
(4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate has a molecular weight of 304.30 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate is sourced from PubChem (CID 78385435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).