(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

C22H24O10 — CID 10671147

IUPAC(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
SMILESCOc1ccc([C@@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1O
InChIInChI=1S/C22H24O10/c1-29-13-6-5-10(7-12(13)24)15-8-11-3-2-4-14(17(11)21(28)30-15)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-7,15-16,18-20,22-27H,8-9H2,1H3/t15-,16+,18+,19-,20+,22+/m0/s1
InChIKeyVCSSIMKISKEQEO-BIPLRESBSA-N
MW448.42 g/mol
LogP0.03
Rot. Bonds5

About (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

(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 (PubChem CID 10671147) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10671147
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(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
SMILESCOc1ccc([C@@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1O
InChIInChI=1S/C22H24O10/c1-29-13-6-5-10(7-12(13)24)15-8-11-3-2-4-14(17(11)21(28)30-15)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-7,15-16,18-20,22-27H,8-9H2,1H3/t15-,16+,18+,19-,20+,22+/m0/s1
InChIKeyVCSSIMKISKEQEO-BIPLRESBSA-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)-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 with MolForge

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 85260359
(3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10493415
(2R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 163088179
(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
(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
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 162829940
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 102497697
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162818278
(2R)-7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163040107
(2S)-7-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 94435755
(2R)-7-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163040108
(3R)-5-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 156581496

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2Cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C(=O)O2)cc1O.
What is the InChIKey of (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?
The InChIKey is VCSSIMKISKEQEO-BIPLRESBSA-N. The full InChI is InChI=1S/C22H24O10/c1-29-13-6-5-10(7-12(13)24)15-8-11-3-2-4-14(17(11)21(28)30-15)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-7,15-16,18-20,22-27H,8-9H2,1H3/t15-,16+,18+,19-,20+,22+/m0/s1.
What are the key properties of (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?
(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 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)-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 is sourced from PubChem (CID 10671147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).