6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H26O13 — CID 131832478

IUPAC6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)Oc2ccc(-c3oc4cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc(O)c4c(=O)c3O)cc2CC1O
InChIInChI=1S/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35)
InChIKeyRPGMTUBMIBCHRW-UHFFFAOYSA-N
MW546.48 g/mol
LogP0.22
Rot. Bonds4

About 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131832478) has the molecular formula C26H26O13 and a molecular weight of 546.48 g/mol. Its IUPAC name is 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131832478
Molecular FormulaC26H26O13
Molecular Weight546.48 g/mol
Exact Mass546.14
IUPAC Name6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1(C)Oc2ccc(-c3oc4cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc(O)c4c(=O)c3O)cc2CC1O
InChIInChI=1S/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35)
InChIKeyRPGMTUBMIBCHRW-UHFFFAOYSA-N
XLogP0.22
TPSA216.58 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 50.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
CID 5317765
6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 149043981
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
CID 57331045
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162970538
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 22524613
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 154497334
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 154699992
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2R,3R,4R,5R,6R)-3,5,6-trihydroxy-4-methyloxan-2-yl]oxychromen-4-one
CID 162983395
(2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21309399
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 134859403
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5490334
(3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122647604

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131832478) is 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)Oc2ccc(-c3oc4cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc(O)c4c(=O)c3O)cc2CC1O.
What is the InChIKey of 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RPGMTUBMIBCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O13/c1-26(2)15(28)6-10-5-9(3-4-13(10)39-26)22-19(31)17(29)16-12(27)7-11(8-14(16)37-22)36-25-21(33)18(30)20(32)23(38-25)24(34)35/h3-5,7-8,15,18,20-21,23,25,27-28,30-33H,6H2,1-2H3,(H,34,35).
What are the key properties of 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 546.48 g/mol, XLogP of 0.22, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131832478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).