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

C24H26O12 — CID 146116026

IUPAC3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
SMILESCC(=O)c1c(O)cc(O)cc1CC1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H26O12/c1-9(26)18-10(2-12(27)6-15(18)28)3-13-4-11-5-14(7-16(29)19(11)23(33)34-13)35-24-22(32)21(31)20(30)17(8-25)36-24/h2,5-7,13,17,20-22,24-25,27-32H,3-4,8H2,1H3/t13?,17-,20-,21+,22-,24-/m1/s1
InChIKeyUQVYRALDNAYIFR-LQZCUWHYSA-N
MW506.46 g/mol
LogP-0.49
Rot. Bonds6

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

3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one (PubChem CID 146116026) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
PubChem CID146116026
Molecular FormulaC24H26O12
Molecular Weight506.46 g/mol
Exact Mass506.14
IUPAC Name3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
SMILESCC(=O)c1c(O)cc(O)cc1CC1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H26O12/c1-9(26)18-10(2-12(27)6-15(18)28)3-13-4-11-5-14(7-16(29)19(11)23(33)34-13)35-24-22(32)21(31)20(30)17(8-25)36-24/h2,5-7,13,17,20-22,24-25,27-32H,3-4,8H2,1H3/t13?,17-,20-,21+,22-,24-/m1/s1
InChIKeyUQVYRALDNAYIFR-LQZCUWHYSA-N
XLogP-0.49
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(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-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 85110348
1-[2,4-dihydroxy-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 124869947
1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one
CID 5326318
1-[2-hydroxy-4,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one
CID 24990278
1-[2-hydroxy-4-methoxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]ethanone
CID 70024043
3,8-dihydroxy-1-methyl-9,10-dioxo-6-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
CID 38357755
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
CID 139586584
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(10R)-5,7,10-trihydroxy-9,10-dihydrophenanthren-4-yl]oxy]oxane-3,4,5-triol
CID 73212478
(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
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 132850138
5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 91538397
2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163025484

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one (CID 146116026) is 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(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 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one is CC(=O)c1c(O)cc(O)cc1CC1Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2C(=O)O1.
What is the InChIKey of 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
The InChIKey is UQVYRALDNAYIFR-LQZCUWHYSA-N. The full InChI is InChI=1S/C24H26O12/c1-9(26)18-10(2-12(27)6-15(18)28)3-13-4-11-5-14(7-16(29)19(11)23(33)34-13)35-24-22(32)21(31)20(30)17(8-25)36-24/h2,5-7,13,17,20-22,24-25,27-32H,3-4,8H2,1H3/t13?,17-,20-,21+,22-,24-/m1/s1.
What are the key properties of 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one?
3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(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 506.46 g/mol, XLogP of -0.49, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-[(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 146116026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).