3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

C27H30O15 — CID 14704641

IUPAC3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OCC2OC(O)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C27H30O15/c1-9-17(31)21(35)25(38-8-15-18(32)20(34)22(36)26(37)41-15)27(39-9)42-24-19(33)16-13(30)6-12(29)7-14(16)40-23(24)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3
InChIKeyGCOAXPKOKQXJAZ-UHFFFAOYSA-N
MW594.52 g/mol
LogP-1.39
Rot. Bonds6

About 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 14704641) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID14704641
Molecular FormulaC27H30O15
Molecular Weight594.52 g/mol
Exact Mass594.16
IUPAC Name3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OCC2OC(O)C(O)C(O)C2O)C(O)C1O
InChIInChI=1S/C27H30O15/c1-9-17(31)21(35)25(38-8-15-18(32)20(34)22(36)26(37)41-15)27(39-9)42-24-19(33)16-13(30)6-12(29)7-14(16)40-23(24)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3
InChIKeyGCOAXPKOKQXJAZ-UHFFFAOYSA-N
XLogP-1.39
TPSA249.20 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.52
LogP ≤ 5-1.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162951772
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107481
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 93472769
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 11686392
3-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162998962
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 102321609
3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 139031091
3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 125037437
3-[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 139031080
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 89405710
3-[6-[[4,5-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163036808
3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 74978113

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 14704641) is 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OCC2OC(O)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is GCOAXPKOKQXJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O15/c1-9-17(31)21(35)25(38-8-15-18(32)20(34)22(36)26(37)41-15)27(39-9)42-24-19(33)16-13(30)6-12(29)7-14(16)40-23(24)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3.
What are the key properties of 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one?
3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.39, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dihydroxy-6-methyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 14704641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).