1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one

C39H42O12 — CID 172558334

IUPAC1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
SMILESCCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)c3ccccc3)c2O)c(O)c(C)c1OC
InChIInChI=1S/C39H42O12/c1-7-12-25(40)27-34(46)21(30(42)18(3)38(27)50-5)16-23-33(45)24(37(49)29(36(23)48)32(44)20-14-10-9-11-15-20)17-22-31(43)19(4)39(51-6)28(35(22)47)26(41)13-8-2/h9-11,14-15,42-43,45-49H,7-8,12-13,16-17H2,1-6H3
InChIKeyJJMNDOMTODJFSD-UHFFFAOYSA-N
MW702.75 g/mol
LogP6.64
Rot. Bonds14

About 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one

1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one (PubChem CID 172558334) has the molecular formula C39H42O12 and a molecular weight of 702.75 g/mol. Its IUPAC name is 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
PubChem CID172558334
Molecular FormulaC39H42O12
Molecular Weight702.75 g/mol
Exact Mass702.27
IUPAC Name1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
SMILESCCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)c3ccccc3)c2O)c(O)c(C)c1OC
InChIInChI=1S/C39H42O12/c1-7-12-25(40)27-34(46)21(30(42)18(3)38(27)50-5)16-23-33(45)24(37(49)29(36(23)48)32(44)20-14-10-9-11-15-20)17-22-31(43)19(4)39(51-6)28(35(22)47)26(41)13-8-2/h9-11,14-15,42-43,45-49H,7-8,12-13,16-17H2,1-6H3
InChIKeyJJMNDOMTODJFSD-UHFFFAOYSA-N
XLogP6.64
TPSA211.28 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500702.75
LogP ≤ 56.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one with MolForge

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Related Compounds

1-[3-[[3-acetyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 176755715
1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558322
1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 132525313
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104
1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one
CID 175136578
4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 167370279
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
CID 613973
(2-hydroxy-4-methoxy-3-propylphenyl)-phenylmethanone
CID 86122742
1-phenylbutan-1-one
CID 10315
(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
1-phenylbutan-1-one;hydrobromide
CID 139638507
methanethiol;1-phenylbutan-1-one
CID 143799522

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
The IUPAC name of 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one (CID 172558334) is 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one.
What is the SMILES notation for 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
The canonical SMILES for 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one is CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)c3ccccc3)c2O)c(O)c(C)c1OC.
What is the InChIKey of 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
The InChIKey is JJMNDOMTODJFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O12/c1-7-12-25(40)27-34(46)21(30(42)18(3)38(27)50-5)16-23-33(45)24(37(49)29(36(23)48)32(44)20-14-10-9-11-15-20)17-22-31(43)19(4)39(51-6)28(35(22)47)26(41)13-8-2/h9-11,14-15,42-43,45-49H,7-8,12-13,16-17H2,1-6H3.
What are the key properties of 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one?
1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one has a molecular weight of 702.75 g/mol, XLogP of 6.64, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one is sourced from PubChem (CID 172558334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).