8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione

C28H22O11 — CID 102571925

IUPAC8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione
SMILESO=C1C=C([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2C1=O
InChIInChI=1S/C28H22O11/c29-11-3-17(31)15-8-21(35)27(38-23(15)5-11)10-1-13-14(7-20(34)26(37)25(13)19(33)2-10)28-22(36)9-16-18(32)4-12(30)6-24(16)39-28/h1-7,21-22,27-33,35-36H,8-9H2/t21-,22-,27-,28-/m1/s1
InChIKeyGWOPGSNHEXOQEQ-TUJIQRHUSA-N
MW534.47 g/mol
LogP1.77
Rot. Bonds2

About 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione

8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione (PubChem CID 102571925) has the molecular formula C28H22O11 and a molecular weight of 534.47 g/mol. Its IUPAC name is 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione.

Molecular Properties

Compound Name8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione
PubChem CID102571925
Molecular FormulaC28H22O11
Molecular Weight534.47 g/mol
Exact Mass534.12
IUPAC Name8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione
SMILESO=C1C=C([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2C1=O
InChIInChI=1S/C28H22O11/c29-11-3-17(31)15-8-21(35)27(38-23(15)5-11)10-1-13-14(7-20(34)26(37)25(13)19(33)2-10)28-22(36)9-16-18(32)4-12(30)6-24(16)39-28/h1-7,21-22,27-33,35-36H,8-9H2/t21-,22-,27-,28-/m1/s1
InChIKeyGWOPGSNHEXOQEQ-TUJIQRHUSA-N
XLogP1.77
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 51.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[4,5-dihydroxy-2-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10099701
8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one
CID 101458353
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
3,4,6-trihydroxy-1-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8-[(2R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 137060375
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
[3-hydroxy-2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] hydrogen sulfate
CID 76956539
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione?
The IUPAC name of 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione (CID 102571925) is 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione.
What is the SMILES notation for 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione?
The canonical SMILES for 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione is O=C1C=C([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2C1=O.
What is the InChIKey of 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione?
The InChIKey is GWOPGSNHEXOQEQ-TUJIQRHUSA-N. The full InChI is InChI=1S/C28H22O11/c29-11-3-17(31)15-8-21(35)27(38-23(15)5-11)10-1-13-14(7-20(34)26(37)25(13)19(33)2-10)28-22(36)9-16-18(32)4-12(30)6-24(16)39-28/h1-7,21-22,27-33,35-36H,8-9H2/t21-,22-,27-,28-/m1/s1.
What are the key properties of 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione?
8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione has a molecular weight of 534.47 g/mol, XLogP of 1.77, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]naphthalene-1,2-dione is sourced from PubChem (CID 102571925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).