[(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

C23H32O5 — CID 11581855

IUPAC[(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\Cc2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C23H32O5/c1-16(2)20(17(3)4)12-21(25)27-15-23(14-24)13-19(22(26)28-23)11-10-18-8-6-5-7-9-18/h5-9,11,16-17,20,24H,10,12-15H2,1-4H3/b19-11+
InChIKeyYDRLADMJTJXWOP-YBFXNURJSA-N
MW388.50 g/mol
LogP3.69
Rot. Bonds9

About [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate

[(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (PubChem CID 11581855) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
PubChem CID11581855
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate
SMILESCC(C)C(CC(=O)OCC1(CO)C/C(=C\Cc2ccccc2)C(=O)O1)C(C)C
InChIInChI=1S/C23H32O5/c1-16(2)20(17(3)4)12-21(25)27-15-23(14-24)13-19(22(26)28-23)11-10-18-8-6-5-7-9-18/h5-9,11,16-17,20,24H,10,12-15H2,1-4H3/b19-11+
InChIKeyYDRLADMJTJXWOP-YBFXNURJSA-N
XLogP3.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-4-[(4-chlorophenyl)methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 25052849
ditert-butyl 2-[2-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate
CID 90656001
ditert-butyl 2-[3-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate
CID 90656002
ditert-butyl 2-[4-[(E)-[5-(hydroxymethyl)-5-[[5-methyl-3-(2-methylpropyl)hexanoyl]oxymethyl]-2-oxooxolan-3-ylidene]methyl]phenyl]propanedioate
CID 90656003
Benzoic acid 4-decylidene-2-hydroxymethyl-5-oxo-tetrahydro-furan-2-ylmethyl ester
CID 5470625
(E)-[4-decylidene-2-(hydroxymethyl)-5-oxo-2,3-dihydrofur-2-yl]methyl benzoate
CID 5470626
(Z)-{2-(hydroxymethyl)-4-[4-methyl-3-(methylethyl)pentylidene]-5-oxo-2,3-dihydrofur-2-yl}methyl benzoate
CID 5470629
(E)-{2-(hydroxymethyl)-4-[4-methyl-3-(methylethyl)pentylidene]-5-oxo-2,3-dihydrofur-2-yl}methyl benzoate
CID 5470630
[(4Z)-2-(hydroxymethyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-yl]methyl 2-ethylhexanoate
CID 10048207
(E)-[2-(hydroxymethyl)-4-nonylidene-5-oxo-2,3-dihydrofur-2-yl]methyl 2-phenylacetate
CID 11222966
(Z)-[2-(hydroxymethyl)-4-octylidene-5-oxo-2,3-dihydrofur-2-yl]methyl 3-phenylpropanoate
CID 11516608
(E)-{2-(hydroxymethyl)-4-[(4-hydroxyphenyl)methylene]-5-oxo-2,3-dihydrofur-2-yl}methyl 4-methyl-3-(methylethyl)pentanoate
CID 11516650

Frequently Asked Questions

What is the IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate (CID 11581855) is [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is CC(C)C(CC(=O)OCC1(CO)C/C(=C\Cc2ccccc2)C(=O)O1)C(C)C.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
The InChIKey is YDRLADMJTJXWOP-YBFXNURJSA-N. The full InChI is InChI=1S/C23H32O5/c1-16(2)20(17(3)4)12-21(25)27-15-23(14-24)13-19(22(26)28-23)11-10-18-8-6-5-7-9-18/h5-9,11,16-17,20,24H,10,12-15H2,1-4H3/b19-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate?
[(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate has a molecular weight of 388.50 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-5-oxo-4-(2-phenylethylidene)oxolan-2-yl]methyl 4-methyl-3-propan-2-ylpentanoate is sourced from PubChem (CID 11581855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).