[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate

C23H32O6 — CID 11502311

IUPAC[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O2)cc1
InChIInChI=1S/C23H32O6/c1-15(2)20(16(3)4)11-8-18-12-23(13-24,29-22(18)26)14-28-21(25)17-6-9-19(27-5)10-7-17/h6-10,15-16,20,24H,11-14H2,1-5H3/b18-8+
InChIKeyPLVHSDRBIYXRLL-QGMBQPNBSA-N
MW404.50 g/mol
LogP3.77
Rot. Bonds9

About [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate

[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 11502311) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID11502311
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O2)cc1
InChIInChI=1S/C23H32O6/c1-15(2)20(16(3)4)11-8-18-12-23(13-24,29-22(18)26)14-28-21(25)17-6-9-19(27-5)10-7-17/h6-10,15-16,20,24H,11-14H2,1-5H3/b18-8+
InChIKeyPLVHSDRBIYXRLL-QGMBQPNBSA-N
XLogP3.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (CID 11502311) is [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is PLVHSDRBIYXRLL-QGMBQPNBSA-N. The full InChI is InChI=1S/C23H32O6/c1-15(2)20(16(3)4)11-8-18-12-23(13-24,29-22(18)26)14-28-21(25)17-6-9-19(27-5)10-7-17/h6-10,15-16,20,24H,11-14H2,1-5H3/b18-8+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
[(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 404.50 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 11502311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).