2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate

C22H30O6 — CID 20607536

IUPAC2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate
SMILESCC(C)(OC(=O)CCC1CO1)c1ccc(C(C)(C)OC(=O)CCC2CO2)cc1
InChIInChI=1S/C22H30O6/c1-21(2,27-19(23)11-9-17-13-25-17)15-5-7-16(8-6-15)22(3,4)28-20(24)12-10-18-14-26-18/h5-8,17-18H,9-14H2,1-4H3
InChIKeyFSKFCCPGXSBIKD-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.60
Rot. Bonds10

About 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate

2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate (PubChem CID 20607536) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate.

Molecular Properties

Compound Name2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate
PubChem CID20607536
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate
SMILESCC(C)(OC(=O)CCC1CO1)c1ccc(C(C)(C)OC(=O)CCC2CO2)cc1
InChIInChI=1S/C22H30O6/c1-21(2,27-19(23)11-9-17-13-25-17)15-5-7-16(8-6-15)22(3,4)28-20(24)12-10-18-14-26-18/h5-8,17-18H,9-14H2,1-4H3
InChIKeyFSKFCCPGXSBIKD-UHFFFAOYSA-N
XLogP3.60
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate?
The IUPAC name of 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate (CID 20607536) is 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate.
What is the SMILES notation for 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate?
The canonical SMILES for 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate is CC(C)(OC(=O)CCC1CO1)c1ccc(C(C)(C)OC(=O)CCC2CO2)cc1.
What is the InChIKey of 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate?
The InChIKey is FSKFCCPGXSBIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-21(2,27-19(23)11-9-17-13-25-17)15-5-7-16(8-6-15)22(3,4)28-20(24)12-10-18-14-26-18/h5-8,17-18H,9-14H2,1-4H3.
What are the key properties of 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate?
2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate has a molecular weight of 390.48 g/mol, XLogP of 3.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(oxiran-2-yl)propanoyloxy]propan-2-yl]phenyl]propan-2-yl 3-(oxiran-2-yl)propanoate is sourced from PubChem (CID 20607536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).