7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one

C29H34O16 — CID 162817173

IUPAC7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(O[C@@H]3O[C@H](COC4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(OC)c2c1=O
InChIInChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)44-14-6-11(4-5-13(14)31)26-27(40-3)21(34)18-15(39-2)7-12(30)8-16(18)43-26/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28?,29+/m0/s1
InChIKeyFHBMKGURNHBCIY-AUFAEMPJSA-N
MW638.58 g/mol
LogP-1.08
Rot. Bonds8

About 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one

7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one (PubChem CID 162817173) has the molecular formula C29H34O16 and a molecular weight of 638.58 g/mol. Its IUPAC name is 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one.

Molecular Properties

Compound Name7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one
PubChem CID162817173
Molecular FormulaC29H34O16
Molecular Weight638.58 g/mol
Exact Mass638.18
IUPAC Name7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one
SMILESCOc1c(-c2ccc(O)c(O[C@@H]3O[C@H](COC4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(OC)c2c1=O
InChIInChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)44-14-6-11(4-5-13(14)31)26-27(40-3)21(34)18-15(39-2)7-12(30)8-16(18)43-26/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28?,29+/m0/s1
InChIKeyFHBMKGURNHBCIY-AUFAEMPJSA-N
XLogP-1.08
TPSA247.43 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.58
LogP ≤ 5-1.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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

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Related Compounds

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 99668048
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,5S)-3,4,5-trihydroxy-6-[[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 172885191
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-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 124708098
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,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-hydroxy-3-methoxyphenyl)chromen-4-one
CID 5318649
3-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163002919
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(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]oxychromen-4-one
CID 57387363
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 25102193
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 157009882
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162995325
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,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 162995342
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162995346
5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 74978176

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one?
The IUPAC name of 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one (CID 162817173) is 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one.
What is the SMILES notation for 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one?
The canonical SMILES for 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one is COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](COC4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(OC)c2c1=O.
What is the InChIKey of 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one?
The InChIKey is FHBMKGURNHBCIY-AUFAEMPJSA-N. The full InChI is InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)44-14-6-11(4-5-13(14)31)26-27(40-3)21(34)18-15(39-2)7-12(30)8-16(18)43-26/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28?,29+/m0/s1.
What are the key properties of 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one?
7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one has a molecular weight of 638.58 g/mol, XLogP of -1.08, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3,5-dimethoxychromen-4-one is sourced from PubChem (CID 162817173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).