(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one

C22H22O4 — CID 118199562

IUPAC(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
SMILESCOc1cc([C@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2=O)ccc1C
InChIInChI=1S/C22H22O4/c1-13-5-6-14(11-19(13)24-4)17-12-25-21-15-9-10-22(2,3)26-18(15)8-7-16(21)20(17)23/h5-11,17H,12H2,1-4H3/t17-/m1/s1
InChIKeyJWMXOLHUQOILSE-QGZVFWFLSA-N
MW350.41 g/mol
LogP4.55
Rot. Bonds2

About (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one

(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one (PubChem CID 118199562) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one.

Molecular Properties

Compound Name(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
PubChem CID118199562
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
SMILESCOc1cc([C@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2=O)ccc1C
InChIInChI=1S/C22H22O4/c1-13-5-6-14(11-19(13)24-4)17-12-25-21-15-9-10-22(2,3)26-18(15)8-7-16(21)20(17)23/h5-11,17H,12H2,1-4H3/t17-/m1/s1
InChIKeyJWMXOLHUQOILSE-QGZVFWFLSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3S)-8,8-dimethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-3-yl]-3-methylsulfonyloxyphenyl] methanesulfonate
CID 11691731
(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
(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,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
(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
(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
(2S)-2-(1,3-benzodioxol-5-yl)-5-methoxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42608067
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)butan-1-one
CID 118199588
5-[[(3R)-6,7-dimethoxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-2,2-dimethylchromene-6-carboxylic acid
CID 162933767
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one?
The IUPAC name of (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one (CID 118199562) is (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one.
What is the SMILES notation for (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one?
The canonical SMILES for (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one is COc1cc([C@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2=O)ccc1C.
What is the InChIKey of (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one?
The InChIKey is JWMXOLHUQOILSE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22O4/c1-13-5-6-14(11-19(13)24-4)17-12-25-21-15-9-10-22(2,3)26-18(15)8-7-16(21)20(17)23/h5-11,17H,12H2,1-4H3/t17-/m1/s1.
What are the key properties of (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one?
(3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one has a molecular weight of 350.41 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxy-4-methylphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one is sourced from PubChem (CID 118199562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).