(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one

C15H12O5 — CID 102167618

IUPAC(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccccc2O)Oc2ccc(O)c(O)c21
InChIInChI=1S/C15H12O5/c16-9-4-2-1-3-8(9)13-7-11(18)14-12(20-13)6-5-10(17)15(14)19/h1-6,13,16-17,19H,7H2/t13-/m0/s1
InChIKeyYMTBJXKTNRXNQX-ZDUSSCGKSA-N
MW272.26 g/mol
LogP2.51
Rot. Bonds1

About (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one

(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 102167618) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID102167618
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccccc2O)Oc2ccc(O)c(O)c21
InChIInChI=1S/C15H12O5/c16-9-4-2-1-3-8(9)13-7-11(18)14-12(20-13)6-5-10(17)15(14)19/h1-6,13,16-17,19H,7H2/t13-/m0/s1
InChIKeyYMTBJXKTNRXNQX-ZDUSSCGKSA-N
XLogP2.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 102167618) is (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccccc2O)Oc2ccc(O)c(O)c21.
What is the InChIKey of (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is YMTBJXKTNRXNQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H12O5/c16-9-4-2-1-3-8(9)13-7-11(18)14-12(20-13)6-5-10(17)15(14)19/h1-6,13,16-17,19H,7H2/t13-/m0/s1.
What are the key properties of (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 272.26 g/mol, XLogP of 2.51, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 102167618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).