oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate

C41H36O16 — CID 162487974

IUPACoxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
SMILESO=C(OCC1CO1)c1ccc(OC(Oc2ccc(C(=O)OCC3CO3)cc2)(Oc2ccc(C(=O)OCC3CO3)cc2)Oc2ccc(C(=O)OCC3CO3)cc2)cc1
InChIInChI=1S/C41H36O16/c42-37(50-21-33-17-46-33)25-1-9-29(10-2-25)54-41(55-30-11-3-26(4-12-30)38(43)51-22-34-18-47-34,56-31-13-5-27(6-14-31)39(44)52-23-35-19-48-35)57-32-15-7-28(8-16-32)40(45)53-24-36-20-49-36/h1-16,33-36H,17-24H2
InChIKeyDKXGZOKQLJXHOR-UHFFFAOYSA-N
MW784.72 g/mol
LogP4.14
Rot. Bonds20

About oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate

oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate (PubChem CID 162487974) has the molecular formula C41H36O16 and a molecular weight of 784.72 g/mol. Its IUPAC name is oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
PubChem CID162487974
Molecular FormulaC41H36O16
Molecular Weight784.72 g/mol
Exact Mass784.20
IUPAC Nameoxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate
SMILESO=C(OCC1CO1)c1ccc(OC(Oc2ccc(C(=O)OCC3CO3)cc2)(Oc2ccc(C(=O)OCC3CO3)cc2)Oc2ccc(C(=O)OCC3CO3)cc2)cc1
InChIInChI=1S/C41H36O16/c42-37(50-21-33-17-46-33)25-1-9-29(10-2-25)54-41(55-30-11-3-26(4-12-30)38(43)51-22-34-18-47-34,56-31-13-5-27(6-14-31)39(44)52-23-35-19-48-35)57-32-15-7-28(8-16-32)40(45)53-24-36-20-49-36/h1-16,33-36H,17-24H2
InChIKeyDKXGZOKQLJXHOR-UHFFFAOYSA-N
XLogP4.14
TPSA192.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.72
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
1-O-[4-(cyclopropylmethoxycarbonyl)phenyl] 4-O-[4-(oxiran-2-ylmethoxycarbonyl)phenyl] benzene-1,4-dicarboxylate
CID 161259283
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
cyclopropylmethyl 4-(oxiran-2-ylmethoxy)benzoate
CID 159138590
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
1-O-[2-(2-hydroxycyclopropyl)ethyl] 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 155453397
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495905
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
oxiran-2-ylmethyl 4-[[4-[4-[4-[[4-(oxiran-2-ylmethoxycarbonyl)phenyl]iminomethyl]phenoxy]butoxy]phenyl]methylideneamino]benzoate
CID 101211626

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate?
The IUPAC name of oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate (CID 162487974) is oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate.
What is the SMILES notation for oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate?
The canonical SMILES for oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate is O=C(OCC1CO1)c1ccc(OC(Oc2ccc(C(=O)OCC3CO3)cc2)(Oc2ccc(C(=O)OCC3CO3)cc2)Oc2ccc(C(=O)OCC3CO3)cc2)cc1.
What is the InChIKey of oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate?
The InChIKey is DKXGZOKQLJXHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O16/c42-37(50-21-33-17-46-33)25-1-9-29(10-2-25)54-41(55-30-11-3-26(4-12-30)38(43)51-22-34-18-47-34,56-31-13-5-27(6-14-31)39(44)52-23-35-19-48-35)57-32-15-7-28(8-16-32)40(45)53-24-36-20-49-36/h1-16,33-36H,17-24H2.
What are the key properties of oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate?
oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate has a molecular weight of 784.72 g/mol, XLogP of 4.14, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 4-[tris[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]methoxy]benzoate is sourced from PubChem (CID 162487974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).