6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one

C30H28O8 — CID 5318656

IUPAC6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one
SMILESCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c4c2OC(c2ccccc2)CC4=O)OC(C)(C)C=C3)c1O
InChIInChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3
InChIKeyZMESDDISZUDKEI-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.50
Rot. Bonds4

About 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one

6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one (PubChem CID 5318656) has the molecular formula C30H28O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one.

Molecular Properties

Compound Name6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one
PubChem CID5318656
Molecular FormulaC30H28O8
Molecular Weight516.55 g/mol
Exact Mass516.18
IUPAC Name6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one
SMILESCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c4c2OC(c2ccccc2)CC4=O)OC(C)(C)C=C3)c1O
InChIInChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3
InChIKeyZMESDDISZUDKEI-UHFFFAOYSA-N
XLogP5.50
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 73352327
(2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 102434194
5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
4-(4-hydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-one
CID 162923087
1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 78385099
8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162912592
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 12049756
(8S)-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162875405
1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
CID 10185281
5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 14187657
(8R)-8-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163087245
(2R)-6,8-bis[(2,3-dihydroxyphenyl)methyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 38360858

Frequently Asked Questions

What is the IUPAC name of 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one?
The IUPAC name of 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one (CID 5318656) is 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one.
What is the SMILES notation for 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one?
The canonical SMILES for 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one is CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c4c2OC(c2ccccc2)CC4=O)OC(C)(C)C=C3)c1O.
What is the InChIKey of 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one?
The InChIKey is ZMESDDISZUDKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3.
What are the key properties of 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one?
6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one has a molecular weight of 516.55 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one is sourced from PubChem (CID 5318656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).