7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

C32H38O19 — CID 163041268

IUPAC7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(45-10)51-29-24(42)20(38)16(8-33)49-32(29)50-28-22(40)18-14(36)6-13(46-31-25(43)21(39)17(9-34)48-31)7-15(18)47-27(28)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-26,29-39,41-44H,8-9H2,1H3
InChIKeyYQRFXXLTTMXWJH-UHFFFAOYSA-N
MW726.64 g/mol
LogP-3.28
Rot. Bonds9

About 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 163041268) has the molecular formula C32H38O19 and a molecular weight of 726.64 g/mol. Its IUPAC name is 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID163041268
Molecular FormulaC32H38O19
Molecular Weight726.64 g/mol
Exact Mass726.20
IUPAC Name7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILESCC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(45-10)51-29-24(42)20(38)16(8-33)49-32(29)50-28-22(40)18-14(36)6-13(46-31-25(43)21(39)17(9-34)48-31)7-15(18)47-27(28)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-26,29-39,41-44H,8-9H2,1H3
InChIKeyYQRFXXLTTMXWJH-UHFFFAOYSA-N
XLogP-3.28
TPSA308.12 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.64
LogP ≤ 5-3.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one with MolForge

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Related Compounds

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 102004842
3-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162948773
3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124905248
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 171337244
7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162861049
3-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162968480
3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 12960459
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162913286
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162913289
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162960526
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 10327769
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

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The IUPAC name of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 163041268) is 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The canonical SMILES for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one is CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?
The InChIKey is YQRFXXLTTMXWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(45-10)51-29-24(42)20(38)16(8-33)49-32(29)50-28-22(40)18-14(36)6-13(46-31-25(43)21(39)17(9-34)48-31)7-15(18)47-27(28)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-26,29-39,41-44H,8-9H2,1H3.
What are the key properties of 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one?
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 726.64 g/mol, XLogP of -3.28, 9 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 163041268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).