benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

C15H14O8 — CID 144974292

IUPACbenzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC[C@H]1O.Oc1cccc(O)c1O
InChIInChI=1S/C9H8O5.C6H6O3/c10-4-1-5(11)8-7(2-4)14-3-6(12)9(8)13;7-4-2-1-3-5(8)6(4)9/h1-2,6,10-12H,3H2;1-3,7-9H/t6-;/m1./s1
InChIKeyWRQUIBCFWRIOBC-FYZOBXCZSA-N
MW322.27 g/mol
LogP0.84
Rot. Bonds

About benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 144974292) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Namebenzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
PubChem CID144974292
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Namebenzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2c(O)cc(O)cc2OC[C@H]1O.Oc1cccc(O)c1O
InChIInChI=1S/C9H8O5.C6H6O3/c10-4-1-5(11)8-7(2-4)14-3-6(12)9(8)13;7-4-2-1-3-5(8)6(4)9/h1-2,6,10-12H,3H2;1-3,7-9H/t6-;/m1./s1
InChIKeyWRQUIBCFWRIOBC-FYZOBXCZSA-N
XLogP0.84
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 71307292
(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 14159176
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benzene;5,7-dihydroxy-2,3-dihydrochromen-4-one
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3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 74957395
(2S,3R)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162900254
(2R,3S)-2,5,7-trihydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 11369709
(2S,3S)-2-[3-[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl]-4,5-dihydroxyphenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
CID 162922180
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-iodo-2,3-dihydrochromen-4-one
CID 91075614

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 144974292) is benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is O=C1c2c(O)cc(O)cc2OC[C@H]1O.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is WRQUIBCFWRIOBC-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H8O5.C6H6O3/c10-4-1-5(11)8-7(2-4)14-3-6(12)9(8)13;7-4-2-1-3-5(8)6(4)9/h1-2,6,10-12H,3H2;1-3,7-9H/t6-;/m1./s1.
What are the key properties of benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?
benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 322.27 g/mol, XLogP of 0.84, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;(3R)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 144974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).