6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one

C17H20O9 — CID 56657020

IUPAC6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
SMILESCOC1C(CO)OC(Oc2cc(O)c3c(=O)oc(C)cc3c2)C(O)C1O
InChIInChI=1S/C17H20O9/c1-7-3-8-4-9(5-10(19)12(8)16(22)24-7)25-17-14(21)13(20)15(23-2)11(6-18)26-17/h3-5,11,13-15,17-21H,6H2,1-2H3
InChIKeyJJNFYWPRBHMFEY-UHFFFAOYSA-N
MW368.34 g/mol
LogP-0.36
Rot. Bonds4

About 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one

6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one (PubChem CID 56657020) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one.

Molecular Properties

Compound Name6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
PubChem CID56657020
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one
SMILESCOC1C(CO)OC(Oc2cc(O)c3c(=O)oc(C)cc3c2)C(O)C1O
InChIInChI=1S/C17H20O9/c1-7-3-8-4-9(5-10(19)12(8)16(22)24-7)25-17-14(21)13(20)15(23-2)11(6-18)26-17/h3-5,11,13-15,17-21H,6H2,1-2H3
InChIKeyJJNFYWPRBHMFEY-UHFFFAOYSA-N
XLogP-0.36
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-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

(2S,3S)-8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,6-dihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
CID 86573929
6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 127048095
1-[8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
CID 156582430
[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162855199
9-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-10-hydroxy-7-methoxy-3-methylbenzo[g]isochromen-1-one
CID 10533146
3,4,5-trihydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 162821885
(2S,3R,4R,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 102274085
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 102316694
6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
CID 139587610
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one?
The IUPAC name of 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one (CID 56657020) is 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one.
What is the SMILES notation for 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one?
The canonical SMILES for 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one is COC1C(CO)OC(Oc2cc(O)c3c(=O)oc(C)cc3c2)C(O)C1O.
What is the InChIKey of 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one?
The InChIKey is JJNFYWPRBHMFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O9/c1-7-3-8-4-9(5-10(19)12(8)16(22)24-7)25-17-14(21)13(20)15(23-2)11(6-18)26-17/h3-5,11,13-15,17-21H,6H2,1-2H3.
What are the key properties of 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one?
6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one has a molecular weight of 368.34 g/mol, XLogP of -0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-8-hydroxy-3-methylisochromen-1-one is sourced from PubChem (CID 56657020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).