2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C21H20O10 — CID 71825754

IUPAC2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCOc1cc(OC)cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)c1
InChIInChI=1S/C21H20O10/c1-28-11-3-10(4-12(5-11)29-2)17(20-18(26)15(24)6-13(8-22)30-20)21-19(27)16(25)7-14(9-23)31-21/h3-7,17,22-23,26-27H,8-9H2,1-2H3
InChIKeyLDKLFQKNDODLQN-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.19
Rot. Bonds7

About 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 71825754) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID71825754
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESCOc1cc(OC)cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)c1
InChIInChI=1S/C21H20O10/c1-28-11-3-10(4-12(5-11)29-2)17(20-18(26)15(24)6-13(8-22)30-20)21-19(27)16(25)7-14(9-23)31-21/h3-7,17,22-23,26-27H,8-9H2,1-2H3
InChIKeyLDKLFQKNDODLQN-UHFFFAOYSA-N
XLogP1.19
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
CID 6958819
3-hydroxy-6-(hydroxymethyl)-2-[(R)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
CID 6958820
ethyl (3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 95792195
2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825762
3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
CID 118711652
3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one
CID 170558154
3-hydroxy-6-(hydroxymethyl)-2-[(1-methylindol-3-yl)-phenylmethyl]pyran-4-one
CID 118711666
3-hydroxy-6-(hydroxymethyl)-2-[(2-methyl-1H-indol-3-yl)-phenylmethyl]pyran-4-one
CID 134847614
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 95390022
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(3-prop-2-ynoxyphenyl)propanoate
CID 95389780
ethyl (3R)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-methylsulfonylphenyl)propanoate
CID 95390608

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 71825754) is 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is COc1cc(OC)cc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is LDKLFQKNDODLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O10/c1-28-11-3-10(4-12(5-11)29-2)17(20-18(26)15(24)6-13(8-22)30-20)21-19(27)16(25)7-14(9-23)31-21/h3-7,17,22-23,26-27H,8-9H2,1-2H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 432.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 71825754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).