6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C24H20O12 — CID 124905173

IUPAC6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1ccc2ccc(O)c(-c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc4ccc(=O)oc34)c2o1
InChIInChI=1S/C24H20O12/c25-8-13-18(30)19(31)20(32)24(33-13)36-23-12(27)7-10-3-6-15(29)35-22(10)17(23)16-11(26)4-1-9-2-5-14(28)34-21(9)16/h1-7,13,18-20,24-27,30-32H,8H2/t13-,18-,19+,20-,24+/m0/s1
InChIKeyWTPJPYNIRFDQSR-HFXGWRGPSA-N
MW500.41 g/mol
LogP0.16
Rot. Bonds4

About 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 124905173) has the molecular formula C24H20O12 and a molecular weight of 500.41 g/mol. Its IUPAC name is 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID124905173
Molecular FormulaC24H20O12
Molecular Weight500.41 g/mol
Exact Mass500.10
IUPAC Name6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESO=c1ccc2ccc(O)c(-c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc4ccc(=O)oc34)c2o1
InChIInChI=1S/C24H20O12/c25-8-13-18(30)19(31)20(32)24(33-13)36-23-12(27)7-10-3-6-15(29)35-22(10)17(23)16-11(26)4-1-9-2-5-14(28)34-21(9)16/h1-7,13,18-20,24-27,30-32H,8H2/t13-,18-,19+,20-,24+/m0/s1
InChIKeyWTPJPYNIRFDQSR-HFXGWRGPSA-N
XLogP0.16
TPSA200.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
8-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162900632
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate
CID 102036276
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
bis(7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one);trihydrate
CID 131675424
7-hydroxy-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate
CID 24747692
6-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-7-hydroxychromen-2-one
CID 124924117
5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162902204
5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-h]chromen-8-one
CID 162944970
5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[2,3-h]chromen-2-one
CID 72957929
7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162876702

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 124905173) is 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is O=c1ccc2ccc(O)c(-c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc4ccc(=O)oc34)c2o1.
What is the InChIKey of 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is WTPJPYNIRFDQSR-HFXGWRGPSA-N. The full InChI is InChI=1S/C24H20O12/c25-8-13-18(30)19(31)20(32)24(33-13)36-23-12(27)7-10-3-6-15(29)35-22(10)17(23)16-11(26)4-1-9-2-5-14(28)34-21(9)16/h1-7,13,18-20,24-27,30-32H,8H2/t13-,18-,19+,20-,24+/m0/s1.
What are the key properties of 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 500.41 g/mol, XLogP of 0.16, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 124905173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).