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

C19H15ClO8 — CID 71825762

IUPAC2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccccc2Cl)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C19H15ClO8/c20-12-4-2-1-3-11(12)15(18-16(25)13(23)5-9(7-21)27-18)19-17(26)14(24)6-10(8-22)28-19/h1-6,15,21-22,25-26H,7-8H2
InChIKeyPPKMFNFDFWMFQU-UHFFFAOYSA-N
MW406.77 g/mol
LogP1.82
Rot. Bonds5

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

2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 71825762) has the molecular formula C19H15ClO8 and a molecular weight of 406.77 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID71825762
Molecular FormulaC19H15ClO8
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Name2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(C(c2ccccc2Cl)c2oc(CO)cc(=O)c2O)c1O
InChIInChI=1S/C19H15ClO8/c20-12-4-2-1-3-11(12)15(18-16(25)13(23)5-9(7-21)27-18)19-17(26)14(24)6-10(8-22)28-19/h1-6,15,21-22,25-26H,7-8H2
InChIKeyPPKMFNFDFWMFQU-UHFFFAOYSA-N
XLogP1.82
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-chlorophenyl)-(1H-indol-3-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 118711656
3-hydroxy-6-(hydroxymethyl)-2-[(5-methylthiophen-2-yl)-phenylmethyl]pyran-4-one
CID 118711652
2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825754
ethyl 3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate
CID 53367677
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)-3-methylbutyl]pyran-4-one
CID 146510917
3-hydroxy-6-(hydroxymethyl)-2-[(R)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
CID 6958820
3-hydroxy-6-(hydroxymethyl)-2-[1-(1H-indol-3-yl)hexyl]pyran-4-one
CID 137373343
2-[(S)-(2-fluoroanilino)-pyridin-2-ylmethyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1382542
2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 170558147
methyl (3R)-3-[6-[(2-chlorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
CID 97264106
2-(hydroxymethyl)chromen-4-one
CID 12536095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 71825762) is 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(C(c2ccccc2Cl)c2oc(CO)cc(=O)c2O)c1O.
What is the InChIKey of 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is PPKMFNFDFWMFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO8/c20-12-4-2-1-3-11(12)15(18-16(25)13(23)5-9(7-21)27-18)19-17(26)14(24)6-10(8-22)28-19/h1-6,15,21-22,25-26H,7-8H2.
What are the key properties of 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 406.77 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 71825762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).