methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate

C26H32O6 — CID 134094247

IUPACmethyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C(O)C(O)C1(CCCC(=O)OC)c1ccccc1
InChIInChI=1S/C26H32O6/c1-31-21(27)15-9-17-25(19-11-5-3-6-12-19)23(29)24(30)26(25,18-10-16-22(28)32-2)20-13-7-4-8-14-20/h3-8,11-14,23-24,29-30H,9-10,15-18H2,1-2H3
InChIKeyJWAKVVQGHQKGHP-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.28
Rot. Bonds10

About methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate

methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate (PubChem CID 134094247) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
PubChem CID134094247
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Namemethyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C(O)C(O)C1(CCCC(=O)OC)c1ccccc1
InChIInChI=1S/C26H32O6/c1-31-21(27)15-9-17-25(19-11-5-3-6-12-19)23(29)24(30)26(25,18-10-16-22(28)32-2)20-13-7-4-8-14-20/h3-8,11-14,23-24,29-30H,9-10,15-18H2,1-2H3
InChIKeyJWAKVVQGHQKGHP-UHFFFAOYSA-N
XLogP3.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate?
The IUPAC name of methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate (CID 134094247) is methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate.
What is the SMILES notation for methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate?
The canonical SMILES for methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate is COC(=O)CCCC1(c2ccccc2)C(O)C(O)C1(CCCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate?
The InChIKey is JWAKVVQGHQKGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-31-21(27)15-9-17-25(19-11-5-3-6-12-19)23(29)24(30)26(25,18-10-16-22(28)32-2)20-13-7-4-8-14-20/h3-8,11-14,23-24,29-30H,9-10,15-18H2,1-2H3.
What are the key properties of methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate?
methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate has a molecular weight of 440.54 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3,4-dihydroxy-2-(4-methoxy-4-oxobutyl)-1,2-diphenylcyclobutyl]butanoate is sourced from PubChem (CID 134094247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).