(2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one

C15H14O7 — CID 71734514

IUPAC(2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one
SMILESO=C(c1ccc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14O7/c16-8-2-3-9(11(18)6-8)14(21)15(22)13(20)7-1-4-10(17)12(19)5-7/h1-6,13,15-20,22H/t13-,15-/m0/s1
InChIKeyMAUSHAULMFNBKA-ZFWWWQNUSA-N
MW306.27 g/mol
LogP0.79
Rot. Bonds4

About (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one

(2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one (PubChem CID 71734514) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one
PubChem CID71734514
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name(2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one
SMILESO=C(c1ccc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14O7/c16-8-2-3-9(11(18)6-8)14(21)15(22)13(20)7-1-4-10(17)12(19)5-7/h1-6,13,15-20,22H/t13-,15-/m0/s1
InChIKeyMAUSHAULMFNBKA-ZFWWWQNUSA-N
XLogP0.79
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one?
The IUPAC name of (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one (CID 71734514) is (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one.
What is the SMILES notation for (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one?
The canonical SMILES for (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one is O=C(c1ccc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one?
The InChIKey is MAUSHAULMFNBKA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H14O7/c16-8-2-3-9(11(18)6-8)14(21)15(22)13(20)7-1-4-10(17)12(19)5-7/h1-6,13,15-20,22H/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one?
(2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one has a molecular weight of 306.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 71734514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).