5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

C31H38O17 — CID 102277920

IUPAC5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1OC
InChIInChI=1S/C31H38O17/c1-11-21(32)25(36)27(38)30(46-11)45-10-19-23(34)26(37)28(39)31(48-19)47-18-8-17-20(24(35)29(18)43-5)22(33)13(9-44-17)12-6-15(41-3)16(42-4)7-14(12)40-2/h6-9,11,19,21,23,25-28,30-32,34-39H,10H2,1-5H3/t11-,19+,21-,23+,25+,26-,27+,28+,30+,31+/m0/s1
InChIKeyGMTOSOUULKSFBQ-GFEGLZBOSA-N
MW682.63 g/mol
LogP-0.77
Rot. Bonds10

About 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 102277920) has the molecular formula C31H38O17 and a molecular weight of 682.63 g/mol. Its IUPAC name is 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID102277920
Molecular FormulaC31H38O17
Molecular Weight682.63 g/mol
Exact Mass682.21
IUPAC Name5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILESCOc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1OC
InChIInChI=1S/C31H38O17/c1-11-21(32)25(36)27(38)30(46-11)45-10-19-23(34)26(37)28(39)31(48-19)47-18-8-17-20(24(35)29(18)43-5)22(33)13(9-44-17)12-6-15(41-3)16(42-4)7-14(12)40-2/h6-9,11,19,21,23,25-28,30-32,34-39H,10H2,1-5H3/t11-,19+,21-,23+,25+,26-,27+,28+,30+,31+/m0/s1
InChIKeyGMTOSOUULKSFBQ-GFEGLZBOSA-N
XLogP-0.77
TPSA245.66 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one with MolForge

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Related Compounds

5-hydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
CID 154496777
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162905363
5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 102442732
6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162891221
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162915074
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 163019013
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163053098
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 53375882
5,7-dihydroxy-6-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]chromen-4-one
CID 11972472
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163095603
5-hydroxy-6,7-dimethoxy-3-[4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163004933

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one (CID 102277920) is 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one is COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1OC.
What is the InChIKey of 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is GMTOSOUULKSFBQ-GFEGLZBOSA-N. The full InChI is InChI=1S/C31H38O17/c1-11-21(32)25(36)27(38)30(46-11)45-10-19-23(34)26(37)28(39)31(48-19)47-18-8-17-20(24(35)29(18)43-5)22(33)13(9-44-17)12-6-15(41-3)16(42-4)7-14(12)40-2/h6-9,11,19,21,23,25-28,30-32,34-39H,10H2,1-5H3/t11-,19+,21-,23+,25+,26-,27+,28+,30+,31+/m0/s1.
What are the key properties of 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one?
5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 682.63 g/mol, XLogP of -0.77, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 102277920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).