2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one

C26H34O7 — CID 68739074

IUPAC2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one
SMILESCOCc1cc(C(=O)C(C)(C)O)ccc1COCc1cc(C(=O)C(C)(C)O)ccc1COC
InChIInChI=1S/C26H34O7/c1-25(2,29)23(27)17-8-10-20(21(11-17)14-32-6)15-33-16-22-12-18(24(28)26(3,4)30)7-9-19(22)13-31-5/h7-12,29-30H,13-16H2,1-6H3
InChIKeyCTKPLXLDVNWODO-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.60
Rot. Bonds12

About 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one (PubChem CID 68739074) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one
PubChem CID68739074
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one
SMILESCOCc1cc(C(=O)C(C)(C)O)ccc1COCc1cc(C(=O)C(C)(C)O)ccc1COC
InChIInChI=1S/C26H34O7/c1-25(2,29)23(27)17-8-10-20(21(11-17)14-32-6)15-33-16-22-12-18(24(28)26(3,4)30)7-9-19(22)13-31-5/h7-12,29-30H,13-16H2,1-6H3
InChIKeyCTKPLXLDVNWODO-UHFFFAOYSA-N
XLogP3.60
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one (CID 68739074) is 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one is COCc1cc(C(=O)C(C)(C)O)ccc1COCc1cc(C(=O)C(C)(C)O)ccc1COC.
What is the InChIKey of 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one?
The InChIKey is CTKPLXLDVNWODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-25(2,29)23(27)17-8-10-20(21(11-17)14-32-6)15-33-16-22-12-18(24(28)26(3,4)30)7-9-19(22)13-31-5/h7-12,29-30H,13-16H2,1-6H3.
What are the key properties of 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one has a molecular weight of 458.55 g/mol, XLogP of 3.60, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[5-(2-hydroxy-2-methylpropanoyl)-2-(methoxymethyl)phenyl]methoxymethyl]-3-(methoxymethyl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 68739074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).