2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate

C36H38O12 — CID 102495905

IUPAC2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
SMILESCCC(COC(=O)c1ccc(OCC2CO2)cc1)(COC(=O)c1ccc(OCC2CO2)cc1)COC(=O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C36H38O12/c1-2-36(21-46-33(37)24-3-9-27(10-4-24)40-15-30-18-43-30,22-47-34(38)25-5-11-28(12-6-25)41-16-31-19-44-31)23-48-35(39)26-7-13-29(14-8-26)42-17-32-20-45-32/h3-14,30-32H,2,15-23H2,1H3
InChIKeyDGTLGKTYLPKDCT-UHFFFAOYSA-N
MW662.69 g/mol
LogP4.29
Rot. Bonds19

About 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate

2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate (PubChem CID 102495905) has the molecular formula C36H38O12 and a molecular weight of 662.69 g/mol. Its IUPAC name is 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Name2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
PubChem CID102495905
Molecular FormulaC36H38O12
Molecular Weight662.69 g/mol
Exact Mass662.24
IUPAC Name2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate
SMILESCCC(COC(=O)c1ccc(OCC2CO2)cc1)(COC(=O)c1ccc(OCC2CO2)cc1)COC(=O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C36H38O12/c1-2-36(21-46-33(37)24-3-9-27(10-4-24)40-15-30-18-43-30,22-47-34(38)25-5-11-28(12-6-25)41-16-31-19-44-31)23-48-35(39)26-7-13-29(14-8-26)42-17-32-20-45-32/h3-14,30-32H,2,15-23H2,1H3
InChIKeyDGTLGKTYLPKDCT-UHFFFAOYSA-N
XLogP4.29
TPSA144.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate (CID 102495905) is 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate is CCC(COC(=O)c1ccc(OCC2CO2)cc1)(COC(=O)c1ccc(OCC2CO2)cc1)COC(=O)c1ccc(OCC2CO2)cc1.
What is the InChIKey of 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is DGTLGKTYLPKDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O12/c1-2-36(21-46-33(37)24-3-9-27(10-4-24)40-15-30-18-43-30,22-47-34(38)25-5-11-28(12-6-25)41-16-31-19-44-31)23-48-35(39)26-7-13-29(14-8-26)42-17-32-20-45-32/h3-14,30-32H,2,15-23H2,1H3.
What are the key properties of 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate?
2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 662.69 g/mol, XLogP of 4.29, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxymethyl]butyl 4-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 102495905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).