[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate

C35H38O10 — CID 129197744

IUPAC[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
SMILESCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(C)COC5)cc4)c(OCC4(C)COC4)c3)cc2)COC1
InChIInChI=1S/C35H38O10/c1-33(15-38-16-33)21-41-26-8-4-24(5-9-26)31(36)44-28-12-13-29(30(14-28)43-23-35(3)19-40-20-35)45-32(37)25-6-10-27(11-7-25)42-22-34(2)17-39-18-34/h4-14H,15-23H2,1-3H3
InChIKeyBIVVVVHYUNWJOW-UHFFFAOYSA-N
MW618.68 g/mol
LogP5.37
Rot. Bonds13

About [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate

[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate (PubChem CID 129197744) has the molecular formula C35H38O10 and a molecular weight of 618.68 g/mol. Its IUPAC name is [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate.

Molecular Properties

Compound Name[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
PubChem CID129197744
Molecular FormulaC35H38O10
Molecular Weight618.68 g/mol
Exact Mass618.25
IUPAC Name[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
SMILESCC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(C)COC5)cc4)c(OCC4(C)COC4)c3)cc2)COC1
InChIInChI=1S/C35H38O10/c1-33(15-38-16-33)21-41-26-8-4-24(5-9-26)31(36)44-28-12-13-29(30(14-28)43-23-35(3)19-40-20-35)45-32(37)25-6-10-27(11-7-25)42-22-34(2)17-39-18-34/h4-14H,15-23H2,1-3H3
InChIKeyBIVVVVHYUNWJOW-UHFFFAOYSA-N
XLogP5.37
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-4-[4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoyl]oxyphenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 20607881
[4-[[4-[(3-methyloxetan-3-yl)methoxymethoxy]phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-[(3-methyloxetan-3-yl)methoxymethoxy]benzoate
CID 21036090
[6-[(3-ethyloxetan-3-yl)methoxy]naphthalen-2-yl] 6-[(3-methyloxetan-3-yl)methoxy]naphthalene-2-carboxylate
CID 89177624
4-O-[4-[2-(3-methyloxetan-3-yl)ethoxy]phenyl] 1-O-[4-[(3-methyloxetan-3-yl)methoxymethyl]phenyl] benzene-1,4-dicarboxylate
CID 58090260
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[3-[(3-methyloxetan-3-yl)methoxy]propoxy]benzoate
CID 59767531
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767563
2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoic acid
CID 59702732
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]benzoate
CID 59767552
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate
CID 59767555
(3-ethyloxetan-3-yl)methyl 2,5-bis[[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxy]benzoate
CID 59702730
[4-(trifluoromethoxy)phenyl] 4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59767559

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
The IUPAC name of [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate (CID 129197744) is [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate.
What is the SMILES notation for [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
The canonical SMILES for [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate is CC1(COc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCC5(C)COC5)cc4)c(OCC4(C)COC4)c3)cc2)COC1.
What is the InChIKey of [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
The InChIKey is BIVVVVHYUNWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O10/c1-33(15-38-16-33)21-41-26-8-4-24(5-9-26)31(36)44-28-12-13-29(30(14-28)43-23-35(3)19-40-20-35)45-32(37)25-6-10-27(11-7-25)42-22-34(2)17-39-18-34/h4-14H,15-23H2,1-3H3.
What are the key properties of [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate?
[3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate has a molecular weight of 618.68 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyloxetan-3-yl)methoxy]-4-[4-[(3-methyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 4-[(3-methyloxetan-3-yl)methoxy]benzoate is sourced from PubChem (CID 129197744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).