methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

C32H36O8 — CID 86301613

IUPACmethyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
SMILESCOC(=O)COC1(c2ccc(OCc3cccc(-c4c(C)cc(OCC5(CO)COC5)cc4C)c3)cc2)COC1
InChIInChI=1S/C32H36O8/c1-22-11-28(39-19-31(16-33)17-36-18-31)12-23(2)30(22)25-6-4-5-24(13-25)14-38-27-9-7-26(8-10-27)32(20-37-21-32)40-15-29(34)35-3/h4-13,33H,14-21H2,1-3H3
InChIKeyYNPPNJBDFFLJMR-UHFFFAOYSA-N
MW548.63 g/mol
LogP4.35
Rot. Bonds12

About methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (PubChem CID 86301613) has the molecular formula C32H36O8 and a molecular weight of 548.63 g/mol. Its IUPAC name is methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
PubChem CID86301613
Molecular FormulaC32H36O8
Molecular Weight548.63 g/mol
Exact Mass548.24
IUPAC Namemethyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
SMILESCOC(=O)COC1(c2ccc(OCc3cccc(-c4c(C)cc(OCC5(CO)COC5)cc4C)c3)cc2)COC1
InChIInChI=1S/C32H36O8/c1-22-11-28(39-19-31(16-33)17-36-18-31)12-23(2)30(22)25-6-4-5-24(13-25)14-38-27-9-7-26(8-10-27)32(20-37-21-32)40-15-29(34)35-3/h4-13,33H,14-21H2,1-3H3
InChIKeyYNPPNJBDFFLJMR-UHFFFAOYSA-N
XLogP4.35
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate with MolForge

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Related Compounds

2-[3-[4-[[3-(6-methyl-3-pyridinyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid
CID 86299967
methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 86301611
ethyl 2-[3-[4-[[3-(4-methylpyrimidin-5-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 86302237
2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid
CID 86301132
2-[3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
CID 71696726
methyl 2-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]acetate
CID 71854632
ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 144733590
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
methyl 2-[6-[[3-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 59342571
ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate
CID 71715153
3-[[3,5-dimethyl-4-[3-(2-methylpropyl)phenyl]phenoxy]methyl]-3-methyloxetane
CID 59450550
methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The IUPAC name of methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (CID 86301613) is methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is COC(=O)COC1(c2ccc(OCc3cccc(-c4c(C)cc(OCC5(CO)COC5)cc4C)c3)cc2)COC1.
What is the InChIKey of methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The InChIKey is YNPPNJBDFFLJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8/c1-22-11-28(39-19-31(16-33)17-36-18-31)12-23(2)30(22)25-6-4-5-24(13-25)14-38-27-9-7-26(8-10-27)32(20-37-21-32)40-15-29(34)35-3/h4-13,33H,14-21H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate has a molecular weight of 548.63 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[3-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is sourced from PubChem (CID 86301613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).