2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid

C19H14Cl4O8 — CID 172699730

IUPAC2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid
SMILESO=C(O)C(Cl)(Cl)c1cc2c(c(C(Cl)(Cl)C(=O)O)c1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C19H14Cl4O8/c20-18(21,16(27)28)8-4-10(19(22,23)17(29)30)9-6-13(26)15(31-14(9)5-8)7-1-2-11(24)12(25)3-7/h1-5,13,15,24-26H,6H2,(H,27,28)(H,29,30)/t13-,15-/m0/s1
InChIKeyCULTWALXXNHXGA-ZFWWWQNUSA-N
MW512.13 g/mol
LogP3.56
Rot. Bonds5

About 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid

2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid (PubChem CID 172699730) has the molecular formula C19H14Cl4O8 and a molecular weight of 512.13 g/mol. Its IUPAC name is 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid
PubChem CID172699730
Molecular FormulaC19H14Cl4O8
Molecular Weight512.13 g/mol
Exact Mass509.94
IUPAC Name2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid
SMILESO=C(O)C(Cl)(Cl)c1cc2c(c(C(Cl)(Cl)C(=O)O)c1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C19H14Cl4O8/c20-18(21,16(27)28)8-4-10(19(22,23)17(29)30)9-6-13(26)15(31-14(9)5-8)7-1-2-11(24)12(25)3-7/h1-5,13,15,24-26H,6H2,(H,27,28)(H,29,30)/t13-,15-/m0/s1
InChIKeyCULTWALXXNHXGA-ZFWWWQNUSA-N
XLogP3.56
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.13
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid?
The IUPAC name of 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid (CID 172699730) is 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid.
What is the SMILES notation for 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid?
The canonical SMILES for 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid is O=C(O)C(Cl)(Cl)c1cc2c(c(C(Cl)(Cl)C(=O)O)c1)C[C@H](O)[C@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid?
The InChIKey is CULTWALXXNHXGA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H14Cl4O8/c20-18(21,16(27)28)8-4-10(19(22,23)17(29)30)9-6-13(26)15(31-14(9)5-8)7-1-2-11(24)12(25)3-7/h1-5,13,15,24-26H,6H2,(H,27,28)(H,29,30)/t13-,15-/m0/s1.
What are the key properties of 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid?
2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid has a molecular weight of 512.13 g/mol, XLogP of 3.56, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-5-[carboxy(dichloro)methyl]-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl]-2,2-dichloroacetic acid is sourced from PubChem (CID 172699730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).