(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one

C22H24O10 — CID 162858174

IUPAC(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc([C@@H]2Cc3cc(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1
InChIInChI=1S/C22H24O10/c1-29-13-4-2-10(3-5-13)14-7-11-6-12(24)8-15(17(11)21(28)30-14)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-6,8,14,16,18-20,22-27H,7,9H2,1H3/t14-,16-,18-,19+,20-,22-/m0/s1
InChIKeyCQQWKLDNRLSJJV-INNMRYKASA-N
MW448.42 g/mol
LogP0.03
Rot. Bonds5

About (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one

(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one (PubChem CID 162858174) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
PubChem CID162858174
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc([C@@H]2Cc3cc(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1
InChIInChI=1S/C22H24O10/c1-29-13-4-2-10(3-5-13)14-7-11-6-12(24)8-15(17(11)21(28)30-14)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-6,8,14,16,18-20,22-27H,7,9H2,1H3/t14-,16-,18-,19+,20-,22-/m0/s1
InChIKeyCQQWKLDNRLSJJV-INNMRYKASA-N
XLogP0.03
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one with MolForge

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Related Compounds

(3S)-3-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 10671147
3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 85260359
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 51693292
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
5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 14159526
5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one
CID 73352637
5-hydroxy-6,7-dimethoxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 85135921
2-(4-hydroxyphenyl)-5,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one
CID 42607912
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163077044
(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)-5-hydroxy-6-(methoxymethyl)-2-(4-methoxyphenyl)-8-methyl-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162991210
(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162967577

Frequently Asked Questions

What is the IUPAC name of (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one (CID 162858174) is (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one is COc1ccc([C@@H]2Cc3cc(O)cc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c3C(=O)O2)cc1.
What is the InChIKey of (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
The InChIKey is CQQWKLDNRLSJJV-INNMRYKASA-N. The full InChI is InChI=1S/C22H24O10/c1-29-13-4-2-10(3-5-13)14-7-11-6-12(24)8-15(17(11)21(28)30-14)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-6,8,14,16,18-20,22-27H,7,9H2,1H3/t14-,16-,18-,19+,20-,22-/m0/s1.
What are the key properties of (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one has a molecular weight of 448.42 g/mol, XLogP of 0.03, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-hydroxy-3-(4-methoxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162858174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).