(2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one

C27H32O13 — CID 163068106

IUPAC(2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC)c2c(c1)O[C@@H](c1ccc(O[C@@H]3OC[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)cc1)CC2=O
InChIInChI=1S/C27H32O13/c1-34-14-7-18(35-2)21-15(28)9-17(39-19(21)8-14)12-3-5-13(6-4-12)38-26-25(33)23(31)20(11-37-26)40-27-24(32)22(30)16(29)10-36-27/h3-8,16-17,20,22-27,29-33H,9-11H2,1-2H3/t16-,17+,20+,22-,23-,24+,25-,26-,27+/m0/s1
InChIKeySVNWACIHAFUKAJ-UATUJUEYSA-N
MW564.54 g/mol
LogP-0.31
Rot. Bonds7

About (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one

(2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one (PubChem CID 163068106) has the molecular formula C27H32O13 and a molecular weight of 564.54 g/mol. Its IUPAC name is (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
PubChem CID163068106
Molecular FormulaC27H32O13
Molecular Weight564.54 g/mol
Exact Mass564.18
IUPAC Name(2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC)c2c(c1)O[C@@H](c1ccc(O[C@@H]3OC[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)cc1)CC2=O
InChIInChI=1S/C27H32O13/c1-34-14-7-18(35-2)21-15(28)9-17(39-19(21)8-14)12-3-5-13(6-4-12)38-26-25(33)23(31)20(11-37-26)40-27-24(32)22(30)16(29)10-36-27/h3-8,16-17,20,22-27,29-33H,9-11H2,1-2H3/t16-,17+,20+,22-,23-,24+,25-,26-,27+/m0/s1
InChIKeySVNWACIHAFUKAJ-UATUJUEYSA-N
XLogP-0.31
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(2S)-8-[5-[(2S)-5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163039099
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
7-methoxy-2-phenyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 67187397
(2S)-2-(2,5-dimethoxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 11078443
(2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91884749
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
5-hydroxy-6,7-dimethoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 85135921
(2S)-2-(4-ethoxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162916144
7-methoxy-2-(4-methylphenyl)-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 59030312
(2S)-5-hydroxy-7-methoxy-2-[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]oxyphenyl]-2,3-dihydrochromen-4-one
CID 162996627
2-[3-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
CID 12020300
3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid
CID 74430295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one (CID 163068106) is (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one is COc1cc(OC)c2c(c1)O[C@@H](c1ccc(O[C@@H]3OC[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@@H]3O)cc1)CC2=O.
What is the InChIKey of (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one?
The InChIKey is SVNWACIHAFUKAJ-UATUJUEYSA-N. The full InChI is InChI=1S/C27H32O13/c1-34-14-7-18(35-2)21-15(28)9-17(39-19(21)8-14)12-3-5-13(6-4-12)38-26-25(33)23(31)20(11-37-26)40-27-24(32)22(30)16(29)10-36-27/h3-8,16-17,20,22-27,29-33H,9-11H2,1-2H3/t16-,17+,20+,22-,23-,24+,25-,26-,27+/m0/s1.
What are the key properties of (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one?
(2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one has a molecular weight of 564.54 g/mol, XLogP of -0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163068106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).