[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate

C23H24O5 — CID 44561802

IUPAC[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)c(C)c1
InChIInChI=1S/C23H24O5/c1-15-9-16(2)20(17(3)10-15)22(26)27-14-23(13-24)12-19(21(25)28-23)11-18-7-5-4-6-8-18/h4-11,24H,12-14H2,1-3H3/b19-11-
InChIKeyHNQBTOFUFYMRCC-ODLFYWEKSA-N
MW380.44 g/mol
LogP3.53
Rot. Bonds5

About [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate

[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate (PubChem CID 44561802) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
PubChem CID44561802
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)c(C)c1
InChIInChI=1S/C23H24O5/c1-15-9-16(2)20(17(3)10-15)22(26)27-14-23(13-24)12-19(21(25)28-23)11-18-7-5-4-6-8-18/h4-11,24H,12-14H2,1-3H3/b19-11-
InChIKeyHNQBTOFUFYMRCC-ODLFYWEKSA-N
XLogP3.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate (CID 44561802) is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The canonical SMILES for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)c(C)c1.
What is the InChIKey of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
The InChIKey is HNQBTOFUFYMRCC-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H24O5/c1-15-9-16(2)20(17(3)10-15)22(26)27-14-23(13-24)12-19(21(25)28-23)11-18-7-5-4-6-8-18/h4-11,24H,12-14H2,1-3H3/b19-11-.
What are the key properties of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate?
[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate has a molecular weight of 380.44 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 44561802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).