4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one

C26H22O7 — CID 122372555

IUPAC4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C26H22O7/c1-15-12-20(27)23(25(29)32-15)22(24-21(28)13-16(2)33-26(24)30)18-8-10-19(11-9-18)31-14-17-6-4-3-5-7-17/h3-13,22,27-28H,14H2,1-2H3
InChIKeyIPPANHJMSIPLKW-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.38
Rot. Bonds6

About 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one (PubChem CID 122372555) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one
PubChem CID122372555
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C26H22O7/c1-15-12-20(27)23(25(29)32-15)22(24-21(28)13-16(2)33-26(24)30)18-8-10-19(11-9-18)31-14-17-6-4-3-5-7-17/h3-13,22,27-28H,14H2,1-2H3
InChIKeyIPPANHJMSIPLKW-UHFFFAOYSA-N
XLogP4.38
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one with MolForge

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Related Compounds

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(3-hydroxyphenyl)methyl]-6-methylpyran-2-one
CID 54677203
4-hydroxy-6-methyl-3-(1-phenylethyl)pyran-2-one
CID 54720674
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
CID 54704968
4-hydroxy-3-(1-phenylpropyl)-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
CID 54681354
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one (CID 122372555) is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one is Cc1cc(O)c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)cc(C)oc2=O)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one?
The InChIKey is IPPANHJMSIPLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-15-12-20(27)23(25(29)32-15)22(24-21(28)13-16(2)33-26(24)30)18-8-10-19(11-9-18)31-14-17-6-4-3-5-7-17/h3-13,22,27-28H,14H2,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one?
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one has a molecular weight of 446.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one is sourced from PubChem (CID 122372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).