1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one

C23H28O8 — CID 613973

IUPAC1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
SMILESCCCC(=O)c1c(O)cc(OC)c(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)c1O
InChIInChI=1S/C23H28O8/c1-5-7-14(24)20-16(26)10-18(30-3)12(22(20)28)9-13-19(31-4)11-17(27)21(23(13)29)15(25)8-6-2/h10-11,26-29H,5-9H2,1-4H3
InChIKeyWSMJKCGZGMHNMV-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.08
Rot. Bonds10

About 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one

1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one (PubChem CID 613973) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
PubChem CID613973
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one
SMILESCCCC(=O)c1c(O)cc(OC)c(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)c1O
InChIInChI=1S/C23H28O8/c1-5-7-14(24)20-16(26)10-18(30-3)12(22(20)28)9-13-19(31-4)11-17(27)21(23(13)29)15(25)8-6-2/h10-11,26-29H,5-9H2,1-4H3
InChIKeyWSMJKCGZGMHNMV-UHFFFAOYSA-N
XLogP4.08
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(4R,5R,6S)-6-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-2-methylcyclohex-2-en-1-one
CID 163141690
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
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-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
4-butyl-5-methoxy-2-methylbenzene-1,3-diol
CID 143238612
1-(4-methoxy-2-methylnaphthalen-1-yl)butan-1-one
CID 154120780
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
1-[4-amino-2-(difluoromethoxy)-6-methoxyphenyl]butan-1-one
CID 157448208
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione
CID 171120732
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
CID 102154463

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one?
The IUPAC name of 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one (CID 613973) is 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one.
What is the SMILES notation for 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one?
The canonical SMILES for 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one is CCCC(=O)c1c(O)cc(OC)c(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)c1O.
What is the InChIKey of 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one?
The InChIKey is WSMJKCGZGMHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-5-7-14(24)20-16(26)10-18(30-3)12(22(20)28)9-13-19(31-4)11-17(27)21(23(13)29)15(25)8-6-2/h10-11,26-29H,5-9H2,1-4H3.
What are the key properties of 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one?
1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one has a molecular weight of 432.47 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,6-dihydroxy-4-methoxyphenyl]butan-1-one is sourced from PubChem (CID 613973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).