5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid

C23H22O8 — CID 162933767

IUPAC5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Oc1c(C(=O)O)ccc3c1C=CC(C)(C)O3)CO2
InChIInChI=1S/C23H22O8/c1-23(2)8-7-12-15(31-23)6-5-13(22(25)26)21(12)30-19-11-29-16-10-18(28-4)17(27-3)9-14(16)20(19)24/h5-10,19H,11H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyHYURYBOIAWCYNB-LJQANCHMSA-N
MW426.42 g/mol
LogP3.61
Rot. Bonds5

About 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid

5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid (PubChem CID 162933767) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid
PubChem CID162933767
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](Oc1c(C(=O)O)ccc3c1C=CC(C)(C)O3)CO2
InChIInChI=1S/C23H22O8/c1-23(2)8-7-12-15(31-23)6-5-13(22(25)26)21(12)30-19-11-29-16-10-18(28-4)17(27-3)9-14(16)20(19)24/h5-10,19H,11H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyHYURYBOIAWCYNB-LJQANCHMSA-N
XLogP3.61
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid with MolForge

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Related Compounds

(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
6,7-dimethoxy-8',8'-dimethylspiro[2H-chromene-3,2'-pyrano[2,3-h][1,3]benzodioxine]-4,4'-dione
CID 162820552
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
17,18-dimethoxy-7,7-dimethyl-2,8,22-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one
CID 89257140
(1S,13S,14R)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-ol;(1S,14S)-17-methoxy-7,7,18-trimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 159547024
[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
CID 71457424
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(1S,14S)-18-(2-(18F)fluoroethoxy)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CID 11270226
(1S,14S)-17-(2-fluoroethoxy)-18-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CID 130279682
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 118199562
(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 70935875

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid?
The IUPAC name of 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid (CID 162933767) is 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid.
What is the SMILES notation for 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid?
The canonical SMILES for 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid is COc1cc2c(cc1OC)C(=O)[C@H](Oc1c(C(=O)O)ccc3c1C=CC(C)(C)O3)CO2.
What is the InChIKey of 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid?
The InChIKey is HYURYBOIAWCYNB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22O8/c1-23(2)8-7-12-15(31-23)6-5-13(22(25)26)21(12)30-19-11-29-16-10-18(28-4)17(27-3)9-14(16)20(19)24/h5-10,19H,11H2,1-4H3,(H,25,26)/t19-/m1/s1.
What are the key properties of 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid?
5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid has a molecular weight of 426.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid is sourced from PubChem (CID 162933767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).