(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one

C34H32O6 — CID 11685237

IUPAC(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C34H32O6/c1-36-30-16-18-32(19-17-30)39-25-34(24-37-22-27-8-4-2-5-9-27)21-29(33(35)40-34)20-26-12-14-31(15-13-26)38-23-28-10-6-3-7-11-28/h2-20H,21-25H2,1H3/b29-20+
InChIKeyHEPIHEGPCUQYEH-ZTKZIYFRSA-N
MW536.62 g/mol
LogP6.64
Rot. Bonds12

About (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one

(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 11685237) has the molecular formula C34H32O6 and a molecular weight of 536.62 g/mol. Its IUPAC name is (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
PubChem CID11685237
Molecular FormulaC34H32O6
Molecular Weight536.62 g/mol
Exact Mass536.22
IUPAC Name(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1ccc(OCC2(COCc3ccccc3)C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C34H32O6/c1-36-30-16-18-32(19-17-30)39-25-34(24-37-22-27-8-4-2-5-9-27)21-29(33(35)40-34)20-26-12-14-31(15-13-26)38-23-28-10-6-3-7-11-28/h2-20H,21-25H2,1H3/b29-20+
InChIKeyHEPIHEGPCUQYEH-ZTKZIYFRSA-N
XLogP6.64
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 56.64
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

(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
[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-phenylmethoxybenzoate
CID 11592238
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl benzoate
CID 25053468
5-[(4-methoxyphenoxy)methyl]-3,3-bis(3-methylbut-2-enyl)-5-(phenylmethoxymethyl)oxolan-2-one
CID 11518584
[(4E)-4-[(2-methoxyphenyl)methylidene]-5-oxo-2-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
CID 11496911
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
CID 17386127
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(3E)-5-[(hydroxyamino)methyl]-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)oxolan-2-one
CID 11047739
[(4Z)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 44562012
(3Z,5R)-3-[5-methyl-3-(2-methylpropyl)hexylidene]-5-(phenylmethoxymethyl)-5-(trityloxymethyl)oxolan-2-one
CID 102071497
[(4Z)-2-[(4-methoxyphenoxy)methyl]-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl]methyl methanesulfonate
CID 11503977

Frequently Asked Questions

What is the IUPAC name of (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one (CID 11685237) is (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one is COc1ccc(OCC2(COCc3ccccc3)C/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1.
What is the InChIKey of (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is HEPIHEGPCUQYEH-ZTKZIYFRSA-N. The full InChI is InChI=1S/C34H32O6/c1-36-30-16-18-32(19-17-30)39-25-34(24-37-22-27-8-4-2-5-9-27)21-29(33(35)40-34)20-26-12-14-31(15-13-26)38-23-28-10-6-3-7-11-28/h2-20H,21-25H2,1H3/b29-20+.
What are the key properties of (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one?
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 536.62 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 11685237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).