[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate

C36H42O6 — CID 11592238

IUPAC[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
SMILESCC(C)C(C/C=C1\CC(COCc2ccccc2)(COC(=O)c2ccc(OCc3ccccc3)cc2)OC1=O)C(C)C
InChIInChI=1S/C36H42O6/c1-26(2)33(27(3)4)20-17-31-21-36(42-35(31)38,24-39-22-28-11-7-5-8-12-28)25-41-34(37)30-15-18-32(19-16-30)40-23-29-13-9-6-10-14-29/h5-19,26-27,33H,20-25H2,1-4H3/b31-17+
InChIKeyURBKGTVVMHSOGI-KBVAKVRCSA-N
MW570.73 g/mol
LogP7.57
Rot. Bonds14

About [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate

[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate (PubChem CID 11592238) has the molecular formula C36H42O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
PubChem CID11592238
Molecular FormulaC36H42O6
Molecular Weight570.73 g/mol
Exact Mass570.30
IUPAC Name[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
SMILESCC(C)C(C/C=C1\CC(COCc2ccccc2)(COC(=O)c2ccc(OCc3ccccc3)cc2)OC1=O)C(C)C
InChIInChI=1S/C36H42O6/c1-26(2)33(27(3)4)20-17-31-21-36(42-35(31)38,24-39-22-28-11-7-5-8-12-28)25-41-34(37)30-15-18-32(19-16-30)40-23-29-13-9-6-10-14-29/h5-19,26-27,33H,20-25H2,1-4H3/b31-17+
InChIKeyURBKGTVVMHSOGI-KBVAKVRCSA-N
XLogP7.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
CID 11504183
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(4Z)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl octanoate
CID 11795064
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982
[(4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl 4-(4-methylphenoxy)butanoate
CID 154693954
[2-(methylamino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7264093
[(4E)-4-(2-ethylhexylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl benzoate
CID 25052839
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate?
The IUPAC name of [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate (CID 11592238) is [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate.
What is the SMILES notation for [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate?
The canonical SMILES for [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate is CC(C)C(C/C=C1\CC(COCc2ccccc2)(COC(=O)c2ccc(OCc3ccccc3)cc2)OC1=O)C(C)C.
What is the InChIKey of [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate?
The InChIKey is URBKGTVVMHSOGI-KBVAKVRCSA-N. The full InChI is InChI=1S/C36H42O6/c1-26(2)33(27(3)4)20-17-31-21-36(42-35(31)38,24-39-22-28-11-7-5-8-12-28)25-41-34(37)30-15-18-32(19-16-30)40-23-29-13-9-6-10-14-29/h5-19,26-27,33H,20-25H2,1-4H3/b31-17+.
What are the key properties of [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate?
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate has a molecular weight of 570.73 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate is sourced from PubChem (CID 11592238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).