[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate

C24H22O6 — CID 142698602

IUPAC[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1C=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C24H22O6/c1-24(2)21(29-23(26)10-8-15-6-4-5-7-18(15)27-3)13-17-12-16-9-11-22(25)28-19(16)14-20(17)30-24/h4-12,14,21H,13H2,1-3H3/t21-/m1/s1
InChIKeyRKWBOTPUCAVSAH-OAQYLSRUSA-N
MW406.43 g/mol
LogP4.14
Rot. Bonds4

About [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate

[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 142698602) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate
PubChem CID142698602
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1C=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChIInChI=1S/C24H22O6/c1-24(2)21(29-23(26)10-8-15-6-4-5-7-18(15)27-3)13-17-12-16-9-11-22(25)28-19(16)14-20(17)30-24/h4-12,14,21H,13H2,1-3H3/t21-/m1/s1
InChIKeyRKWBOTPUCAVSAH-OAQYLSRUSA-N
XLogP4.14
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
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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Related Compounds

(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 3-(2-methoxyphenyl)prop-2-enoate
CID 142692170
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 89299007
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 50908346
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
CID 142698592
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(4-nitrophenyl)prop-2-enoate
CID 142698588
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-acetyloxybenzoate
CID 53491952
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) 4-hydroxy-3-methylbut-2-enoate
CID 72786169
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-phenylpropanoate
CID 50905352
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) N-cyclopentylcarbamate
CID 175795319
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
[(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] N-[(E)-2-phenylethenyl]carbamate;(3S)-2,2-dimethyl-3-[(E)-3-phenylprop-2-enoxy]-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 157229454

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate (CID 142698602) is [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1C=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C.
What is the InChIKey of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is RKWBOTPUCAVSAH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22O6/c1-24(2)21(29-23(26)10-8-15-6-4-5-7-18(15)27-3)13-17-12-16-9-11-22(25)28-19(16)14-20(17)30-24/h4-12,14,21H,13H2,1-3H3/t21-/m1/s1.
What are the key properties of [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate?
[(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 406.43 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 142698602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).