[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C30H38O6 — CID 11496911

IUPAC[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCOc1ccccc1/C=C1\CC(COCc2ccccc2)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C30H38O6/c1-21(2)26(22(3)4)16-28(31)35-20-30(19-34-18-23-11-7-6-8-12-23)17-25(29(32)36-30)15-24-13-9-10-14-27(24)33-5/h6-15,21-22,26H,16-20H2,1-5H3/b25-15+
InChIKeyXTSRQLARFPXXKE-MFKUBSTISA-N
MW494.63 g/mol
LogP5.84
Rot. Bonds12

About [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 11496911) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID11496911
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCOc1ccccc1/C=C1\CC(COCc2ccccc2)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIInChI=1S/C30H38O6/c1-21(2)26(22(3)4)16-28(31)35-20-30(19-34-18-23-11-7-6-8-12-23)17-25(29(32)36-30)15-24-13-9-10-14-27(24)33-5/h6-15,21-22,26H,16-20H2,1-5H3/b25-15+
InChIKeyXTSRQLARFPXXKE-MFKUBSTISA-N
XLogP5.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.84
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
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238
[(4E)-4-hexylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 5470621
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
[(2R,4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 10792237
[(4Z)-4-[(Z)-octadec-9-enylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 23256319
(3E)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5,5-bis(phenylmethoxymethyl)oxolane-2-thione
CID 11504183
(3E,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 11250643
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(20-trityloxyicosylidene)oxolan-2-one
CID 11764436
(3Z)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-(16-trityloxyhexadecylidene)oxolan-2-one
CID 11181982
[5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl octanoate
CID 155395352
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-phenylbutanoate
CID 44562068

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 11496911) is [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is COc1ccccc1/C=C1\CC(COCc2ccccc2)(COC(=O)CC(C(C)C)C(C)C)OC1=O.
What is the InChIKey of [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is XTSRQLARFPXXKE-MFKUBSTISA-N. The full InChI is InChI=1S/C30H38O6/c1-21(2)26(22(3)4)16-28(31)35-20-30(19-34-18-23-11-7-6-8-12-23)17-25(29(32)36-30)15-24-13-9-10-14-27(24)33-5/h6-15,21-22,26H,16-20H2,1-5H3/b25-15+.
What are the key properties of [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 494.63 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 11496911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).