2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione

C30H34O6 — CID 175347135

IUPAC2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione
SMILESCc1ccccc1C(=O)C(CC1CO1)(C(=O)c1ccccc1C)C(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C30H34O6/c1-19-7-3-5-9-25(19)27(31)30(14-24-18-36-24,28(32)26-10-6-4-8-20(26)2)29(11-21-15-33-21,12-22-16-34-22)13-23-17-35-23/h3-10,21-24H,11-18H2,1-2H3
InChIKeyMTFDAYJTKZITBT-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.50
Rot. Bonds13

About 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione

2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione (PubChem CID 175347135) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione.

Molecular Properties

Compound Name2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione
PubChem CID175347135
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione
SMILESCc1ccccc1C(=O)C(CC1CO1)(C(=O)c1ccccc1C)C(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C30H34O6/c1-19-7-3-5-9-25(19)27(31)30(14-24-18-36-24,28(32)26-10-6-4-8-20(26)2)29(11-21-15-33-21,12-22-16-34-22)13-23-17-35-23/h3-10,21-24H,11-18H2,1-2H3
InChIKeyMTFDAYJTKZITBT-UHFFFAOYSA-N
XLogP4.50
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
2-methylbenzamide;oxiran-2-ylmethanol
CID 174432079
2-methyl-2-(oxiran-2-ylmethyl)-1,3-diphenylpropane-1,3-dione
CID 150172119
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
[(2R)-1,4-dioxan-2-yl] 2-methylbenzoate
CID 125480085
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
[(3S,3aR,6R,6aR)-6-(2-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methylbenzoate
CID 167745304
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
bromo 2-methylbenzoate
CID 67185739
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
(3-ethyloxiran-2-yl) 2-methylbenzoate
CID 174899248
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione?
The IUPAC name of 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione (CID 175347135) is 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione.
What is the SMILES notation for 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione?
The canonical SMILES for 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione is Cc1ccccc1C(=O)C(CC1CO1)(C(=O)c1ccccc1C)C(CC1CO1)(CC1CO1)CC1CO1.
What is the InChIKey of 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione?
The InChIKey is MTFDAYJTKZITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O6/c1-19-7-3-5-9-25(19)27(31)30(14-24-18-36-24,28(32)26-10-6-4-8-20(26)2)29(11-21-15-33-21,12-22-16-34-22)13-23-17-35-23/h3-10,21-24H,11-18H2,1-2H3.
What are the key properties of 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione?
2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione has a molecular weight of 490.60 g/mol, XLogP of 4.50, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(oxiran-2-yl)-2-(oxiran-2-ylmethyl)propan-2-yl]-1,3-bis(2-methylphenyl)-2-(oxiran-2-ylmethyl)propane-1,3-dione is sourced from PubChem (CID 175347135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).