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

C27H22O11 — CID 101458353

IUPAC8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one
SMILESO=c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2o1
InChIInChI=1S/C27H22O11/c28-11-3-17(30)15-7-20(33)25(36-22(15)5-11)10-1-13-14(9-24(35)38-27(13)19(32)2-10)26-21(34)8-16-18(31)4-12(29)6-23(16)37-26/h1-6,9,20-21,25-26,28-34H,7-8H2/t20-,21-,25-,26-/m1/s1
InChIKeyCNPZRHCYJIAHJM-FJIJVGMHSA-N
MW522.46 g/mol
LogP2.40
Rot. Bonds2

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

8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one (PubChem CID 101458353) has the molecular formula C27H22O11 and a molecular weight of 522.46 g/mol. Its IUPAC name is 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one.

Molecular Properties

Compound Name8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one
PubChem CID101458353
Molecular FormulaC27H22O11
Molecular Weight522.46 g/mol
Exact Mass522.12
IUPAC Name8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one
SMILESO=c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2o1
InChIInChI=1S/C27H22O11/c28-11-3-17(30)15-7-20(33)25(36-22(15)5-11)10-1-13-14(9-24(35)38-27(13)19(32)2-10)26-21(34)8-16-18(31)4-12(29)6-23(16)37-26/h1-6,9,20-21,25-26,28-34H,7-8H2/t20-,21-,25-,26-/m1/s1
InChIKeyCNPZRHCYJIAHJM-FJIJVGMHSA-N
XLogP2.40
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 52.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
[4,6-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-3-yl] 3,4,5-trihydroxybenzoate
CID 136715846
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
(2S,3S)-2-(3-hydroxy-4-methylphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 126500545
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
[3,4-dihydroxy-5-oxo-1,8-bis(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
CID 18974656
1,8-bis[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxybenzo[7]annulen-6-one;8-[(2S,3R)-5,7-dihydroxy-3-methyl-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-1-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one
CID 158971393
3,4,6-trihydroxy-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
CID 135463899
[(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 135850228
3,4,6-trihydroxy-1,7-bis[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
CID 58177506
3,4,5,6-tetrahydroxy-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-7-one
CID 101409819

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]chromen-2-one?
The IUPAC name of 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one (CID 101458353) is 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one.
What is the SMILES notation for 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one?
The canonical SMILES for 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one is O=c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)c2cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c2o1.
What is the InChIKey of 8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one?
The InChIKey is CNPZRHCYJIAHJM-FJIJVGMHSA-N. The full InChI is InChI=1S/C27H22O11/c28-11-3-17(30)15-7-20(33)25(36-22(15)5-11)10-1-13-14(9-24(35)38-27(13)19(32)2-10)26-21(34)8-16-18(31)4-12(29)6-23(16)37-26/h1-6,9,20-21,25-26,28-34H,7-8H2/t20-,21-,25-,26-/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]chromen-2-one?
8-hydroxy-4,6-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]chromen-2-one has a molecular weight of 522.46 g/mol, XLogP of 2.40, 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]chromen-2-one is sourced from PubChem (CID 101458353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).