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

C28H30O10 — CID 132525313

IUPAC1-[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
SMILESCCCC(=O)c1c(O)c(Cc2c(O)cc3c(c2O)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)c(O)c(C)c1OC
InChIInChI=1S/C28H30O10/c1-4-5-18(30)23-26(36)16(24(34)12(2)27(23)37-3)9-14-19(31)11-22-15(25(14)35)10-21(33)28(38-22)13-6-7-17(29)20(32)8-13/h6-8,11,21,28-29,31-36H,4-5,9-10H2,1-3H3/t21-,28+/m0/s1
InChIKeyLDZRRAPALZTNDJ-RBTNQOKQSA-N
MW526.54 g/mol
LogP3.85
Rot. Bonds7

About 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

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 (PubChem CID 132525313) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID132525313
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name1-[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
SMILESCCCC(=O)c1c(O)c(Cc2c(O)cc3c(c2O)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)c(O)c(C)c1OC
InChIInChI=1S/C28H30O10/c1-4-5-18(30)23-26(36)16(24(34)12(2)27(23)37-3)9-14-19(31)11-22-15(25(14)35)10-21(33)28(38-22)13-6-7-17(29)20(32)8-13/h6-8,11,21,28-29,31-36H,4-5,9-10H2,1-3H3/t21-,28+/m0/s1
InChIKeyLDZRRAPALZTNDJ-RBTNQOKQSA-N
XLogP3.85
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 53.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)c1c(O)c(Cc2c(O)cc3c(c2O)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)c(O)c(C)c1OC.
What is the InChIKey of 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?
The InChIKey is LDZRRAPALZTNDJ-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H30O10/c1-4-5-18(30)23-26(36)16(24(34)12(2)27(23)37-3)9-14-19(31)11-22-15(25(14)35)10-21(33)28(38-22)13-6-7-17(29)20(32)8-13/h6-8,11,21,28-29,31-36H,4-5,9-10H2,1-3H3/t21-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132525313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).