[(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate

C20H23NO7 — CID 44562241

IUPAC[(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/C1CCCCC1
InChIInChI=1S/C20H23NO7/c22-12-20(11-16(19(24)28-20)10-14-4-2-1-3-5-14)13-27-18(23)15-6-8-17(9-7-15)21(25)26/h6-10,14,22H,1-5,11-13H2/b16-10-
InChIKeyXBJIBMIAGQHWEK-YBEGLDIGSA-N
MW389.40 g/mol
LogP2.94
Rot. Bonds6

About [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate

[(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 44562241) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID44562241
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/C1CCCCC1
InChIInChI=1S/C20H23NO7/c22-12-20(11-16(19(24)28-20)10-14-4-2-1-3-5-14)13-27-18(23)15-6-8-17(9-7-15)21(25)26/h6-10,14,22H,1-5,11-13H2/b16-10-
InChIKeyXBJIBMIAGQHWEK-YBEGLDIGSA-N
XLogP2.94
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate (CID 44562241) is [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is O=C1OC(CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/C1CCCCC1.
What is the InChIKey of [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is XBJIBMIAGQHWEK-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H23NO7/c22-12-20(11-16(19(24)28-20)10-14-4-2-1-3-5-14)13-27-18(23)15-6-8-17(9-7-15)21(25)26/h6-10,14,22H,1-5,11-13H2/b16-10-.
What are the key properties of [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate?
[(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 389.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-(cyclohexylmethylidene)-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 44562241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).