1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate

C16H18O6 — CID 155453397

IUPAC1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCC1CC1O)c1ccc(C(=O)OCC2CO2)cc1
InChIInChI=1S/C16H18O6/c17-14-7-12(14)5-6-20-15(18)10-1-3-11(4-2-10)16(19)22-9-13-8-21-13/h1-4,12-14,17H,5-9H2
InChIKeyWHUIUCTUHIJLFF-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.17
Rot. Bonds7

About 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate

1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate (PubChem CID 155453397) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
PubChem CID155453397
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCC1CC1O)c1ccc(C(=O)OCC2CO2)cc1
InChIInChI=1S/C16H18O6/c17-14-7-12(14)5-6-20-15(18)10-1-3-11(4-2-10)16(19)22-9-13-8-21-13/h1-4,12-14,17H,5-9H2
InChIKeyWHUIUCTUHIJLFF-UHFFFAOYSA-N
XLogP1.17
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
CID 162487974
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
1-O-(cyclopropylmethyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 165037318
1-O-(3-hydroxypropyl) 3-O-(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate
CID 129194834

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate (CID 155453397) is 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate is O=C(OCCC1CC1O)c1ccc(C(=O)OCC2CO2)cc1.
What is the InChIKey of 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
The InChIKey is WHUIUCTUHIJLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c17-14-7-12(14)5-6-20-15(18)10-1-3-11(4-2-10)16(19)22-9-13-8-21-13/h1-4,12-14,17H,5-9H2.
What are the key properties of 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate?
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate has a molecular weight of 306.31 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 155453397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).