ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate

C33H38O7S — CID 71715153

IUPACethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OCc3cccc(-c4c(C)cc(OCC5CCS(=O)(=O)C5)cc4C)c3)cc2)COC1
InChIInChI=1S/C33H38O7S/c1-4-38-31(34)17-33(21-37-22-33)28-8-10-29(11-9-28)39-18-25-6-5-7-27(16-25)32-23(2)14-30(15-24(32)3)40-19-26-12-13-41(35,36)20-26/h5-11,14-16,26H,4,12-13,17-22H2,1-3H3
InChIKeyAVFRHOZIMOMWKE-UHFFFAOYSA-N
MW578.73 g/mol
LogP5.58
Rot. Bonds11

About ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate

ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate (PubChem CID 71715153) has the molecular formula C33H38O7S and a molecular weight of 578.73 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate
PubChem CID71715153
Molecular FormulaC33H38O7S
Molecular Weight578.73 g/mol
Exact Mass578.23
IUPAC Nameethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate
SMILESCCOC(=O)CC1(c2ccc(OCc3cccc(-c4c(C)cc(OCC5CCS(=O)(=O)C5)cc4C)c3)cc2)COC1
InChIInChI=1S/C33H38O7S/c1-4-38-31(34)17-33(21-37-22-33)28-8-10-29(11-9-28)39-18-25-6-5-7-27(16-25)32-23(2)14-30(15-24(32)3)40-19-26-12-13-41(35,36)20-26/h5-11,14-16,26H,4,12-13,17-22H2,1-3H3
InChIKeyAVFRHOZIMOMWKE-UHFFFAOYSA-N
XLogP5.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The IUPAC name of ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate (CID 71715153) is ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate is CCOC(=O)CC1(c2ccc(OCc3cccc(-c4c(C)cc(OCC5CCS(=O)(=O)C5)cc4C)c3)cc2)COC1.
What is the InChIKey of ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
The InChIKey is AVFRHOZIMOMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O7S/c1-4-38-31(34)17-33(21-37-22-33)28-8-10-29(11-9-28)39-18-25-6-5-7-27(16-25)32-23(2)14-30(15-24(32)3)40-19-26-12-13-41(35,36)20-26/h5-11,14-16,26H,4,12-13,17-22H2,1-3H3.
What are the key properties of ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate?
ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate has a molecular weight of 578.73 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[[3-[4-[(1,1-dioxothiolan-3-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetate is sourced from PubChem (CID 71715153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).