7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one

C20H26O10 — CID 5491576

IUPAC7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)Cc1c(O)ccc2ccc(=O)oc12
InChIInChI=1S/C20H26O10/c1-20(2,30-19-17(27)16(26)15(25)12(8-21)28-19)13(23)7-10-11(22)5-3-9-4-6-14(24)29-18(9)10/h3-6,12-13,15-17,19,21-23,25-27H,7-8H2,1-2H3/t12-,13-,15-,16+,17-,19+/m1/s1
InChIKeyNXXWVYSMCQDTBE-LDSJTTMQSA-N
MW426.42 g/mol
LogP-1.00
Rot. Bonds6

About 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one

7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one (PubChem CID 5491576) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
PubChem CID5491576
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)Cc1c(O)ccc2ccc(=O)oc12
InChIInChI=1S/C20H26O10/c1-20(2,30-19-17(27)16(26)15(25)12(8-21)28-19)13(23)7-10-11(22)5-3-9-4-6-14(24)29-18(9)10/h3-6,12-13,15-17,19,21-23,25-27H,7-8H2,1-2H3/t12-,13-,15-,16+,17-,19+/m1/s1
InChIKeyNXXWVYSMCQDTBE-LDSJTTMQSA-N
XLogP-1.00
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.42
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
CID 162890113
8-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162900632
7-hydroxy-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-2-one
CID 162944477
(8R,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 162950093
4-[(2S)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
CID 162932863
6-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 124905173
7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one
CID 15101829
7-hydroxy-6-[3-hydroxy-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one
CID 162961091
7-hydroxy-6-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 7064536
6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 5318566
[3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
CID 163015389
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 46173917

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one (CID 5491576) is 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one is CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)Cc1c(O)ccc2ccc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?
The InChIKey is NXXWVYSMCQDTBE-LDSJTTMQSA-N. The full InChI is InChI=1S/C20H26O10/c1-20(2,30-19-17(27)16(26)15(25)12(8-21)28-19)13(23)7-10-11(22)5-3-9-4-6-14(24)29-18(9)10/h3-6,12-13,15-17,19,21-23,25-27H,7-8H2,1-2H3/t12-,13-,15-,16+,17-,19+/m1/s1.
What are the key properties of 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one?
7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one has a molecular weight of 426.42 g/mol, XLogP of -1.00, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(2R)-2-hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]chromen-2-one is sourced from PubChem (CID 5491576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).