(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one

C22H18O7 — CID 162858034

IUPAC(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(Cc3ccccc3O)c(O)c21
InChIInChI=1S/C22H18O7/c23-14-4-2-1-3-11(14)7-13-16(25)9-20-21(22(13)28)18(27)10-19(29-20)12-5-6-15(24)17(26)8-12/h1-6,8-9,19,23-26,28H,7,10H2/t19-/m0/s1
InChIKeyATUPNEOKMQLOLF-IBGZPJMESA-N
MW394.38 g/mol
LogP3.51
Rot. Bonds3

About (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one (PubChem CID 162858034) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
PubChem CID162858034
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(Cc3ccccc3O)c(O)c21
InChIInChI=1S/C22H18O7/c23-14-4-2-1-3-11(14)7-13-16(25)9-20-21(22(13)28)18(27)10-19(29-20)12-5-6-15(24)17(26)8-12/h1-6,8-9,19,23-26,28H,7,10H2/t19-/m0/s1
InChIKeyATUPNEOKMQLOLF-IBGZPJMESA-N
XLogP3.51
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.51
H-Bond Donors ≤ 55
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)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one (CID 162858034) is (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)c(Cc3ccccc3O)c(O)c21.
What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is ATUPNEOKMQLOLF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18O7/c23-14-4-2-1-3-11(14)7-13-16(25)9-20-21(22(13)28)18(27)10-19(29-20)12-5-6-15(24)17(26)8-12/h1-6,8-9,19,23-26,28H,7,10H2/t19-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one?
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 394.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162858034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).