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

C22H22O10 — CID 162945926

IUPAC5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)c3)oc2c1
InChIInChI=1S/C22H22O10/c1-9-19(26)20(27)21(28)22(30-9)32-15-4-3-10(5-12(15)23)16-8-14(25)18-13(24)6-11(29-2)7-17(18)31-16/h3-9,19-24,26-28H,1-2H3/t9-,19-,20+,21+,22-/m0/s1
InChIKeyUQDIHJADFOWJCW-WQTMGKIFSA-N
MW446.41 g/mol
LogP1.09
Rot. Bonds4

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

5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one (PubChem CID 162945926) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
PubChem CID162945926
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)c3)oc2c1
InChIInChI=1S/C22H22O10/c1-9-19(26)20(27)21(28)22(30-9)32-15-4-3-10(5-12(15)23)16-8-14(25)18-13(24)6-11(29-2)7-17(18)31-16/h3-9,19-24,26-28H,1-2H3/t9-,19-,20+,21+,22-/m0/s1
InChIKeyUQDIHJADFOWJCW-WQTMGKIFSA-N
XLogP1.09
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020932
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020933
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 163020934
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 59741479
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,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 162919143
5,7-dihydroxy-2-[4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one
CID 86311133
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-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]oxychromen-4-one;palladium
CID 131737182
7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163009195
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 23304594
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
5-hydroxy-2-[3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74977806
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 5319116

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?
The IUPAC name of 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one (CID 162945926) is 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one.
What is the SMILES notation for 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?
The canonical SMILES for 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one is COc1cc(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(O)c3)oc2c1.
What is the InChIKey of 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?
The InChIKey is UQDIHJADFOWJCW-WQTMGKIFSA-N. The full InChI is InChI=1S/C22H22O10/c1-9-19(26)20(27)21(28)22(30-9)32-15-4-3-10(5-12(15)23)16-8-14(25)18-13(24)6-11(29-2)7-17(18)31-16/h3-9,19-24,26-28H,1-2H3/t9-,19-,20+,21+,22-/m0/s1.
What are the key properties of 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one?
5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one has a molecular weight of 446.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-7-methoxychromen-4-one is sourced from PubChem (CID 162945926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).