6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

C27H30O13 — CID 162973057

IUPAC6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O13/c1-10-22(32)15(31)8-17(37-10)20-14(30)7-18-21(24(20)34)13(29)6-16(39-18)11-2-4-12(5-3-11)38-27-26(36)25(35)23(33)19(9-28)40-27/h2-7,10,15,17,19,22-23,25-28,30-36H,8-9H2,1H3/t10-,15-,17-,19-,22-,23-,25+,26-,27+/m1/s1
InChIKeySJJKJSJCDCJFNW-GQPUHEQHSA-N
MW562.52 g/mol
LogP-0.38
Rot. Bonds5

About 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 162973057) has the molecular formula C27H30O13 and a molecular weight of 562.52 g/mol. Its IUPAC name is 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

Compound Name6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
PubChem CID162973057
Molecular FormulaC27H30O13
Molecular Weight562.52 g/mol
Exact Mass562.17
IUPAC Name6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILESC[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H30O13/c1-10-22(32)15(31)8-17(37-10)20-14(30)7-18-21(24(20)34)13(29)6-16(39-18)11-2-4-12(5-3-11)38-27-26(36)25(35)23(33)19(9-28)40-27/h2-7,10,15,17,19,22-23,25-28,30-36H,8-9H2,1H3/t10-,15-,17-,19-,22-,23-,25+,26-,27+/m1/s1
InChIKeySJJKJSJCDCJFNW-GQPUHEQHSA-N
XLogP-0.38
TPSA219.74 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 5-0.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one with MolForge

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Related Compounds

6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 132597221
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 15747333
6-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162859476
5,7-dihydroxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 163003711
5,7-dihydroxy-6-methoxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163025590
6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162912022
6-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 171351945
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163001136
7-[(2R,3S,4R,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-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162922000
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 74977521
5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163080975
5-hydroxy-7-methoxy-2-[4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 69244238

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The IUPAC name of 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (CID 162973057) is 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one.
What is the SMILES notation for 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The canonical SMILES for 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is C[C@H]1O[C@@H](c2c(O)cc3oc(-c4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)cc(=O)c3c2O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
The InChIKey is SJJKJSJCDCJFNW-GQPUHEQHSA-N. The full InChI is InChI=1S/C27H30O13/c1-10-22(32)15(31)8-17(37-10)20-14(30)7-18-21(24(20)34)13(29)6-16(39-18)11-2-4-12(5-3-11)38-27-26(36)25(35)23(33)19(9-28)40-27/h2-7,10,15,17,19,22-23,25-28,30-36H,8-9H2,1H3/t10-,15-,17-,19-,22-,23-,25+,26-,27+/m1/s1.
What are the key properties of 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one?
6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 562.52 g/mol, XLogP of -0.38, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 162973057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).