methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate

C17H18O5 — CID 10662103

IUPACmethyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate
SMILESCOC(=O)C(Cc1ccccc1)C(=O)CC(O)c1ccoc1
InChIInChI=1S/C17H18O5/c1-21-17(20)14(9-12-5-3-2-4-6-12)16(19)10-15(18)13-7-8-22-11-13/h2-8,11,14-15,18H,9-10H2,1H3
InChIKeyHWVFDFWQZCKXMX-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.30
Rot. Bonds7

About methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate

methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate (PubChem CID 10662103) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate
PubChem CID10662103
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate
SMILESCOC(=O)C(Cc1ccccc1)C(=O)CC(O)c1ccoc1
InChIInChI=1S/C17H18O5/c1-21-17(20)14(9-12-5-3-2-4-6-12)16(19)10-15(18)13-7-8-22-11-13/h2-8,11,14-15,18H,9-10H2,1H3
InChIKeyHWVFDFWQZCKXMX-UHFFFAOYSA-N
XLogP2.30
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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1-benzhydryl-3-[2-(furan-3-yl)-2-hydroxyethyl]urea
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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate?
The IUPAC name of methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate (CID 10662103) is methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate.
What is the SMILES notation for methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate?
The canonical SMILES for methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate is COC(=O)C(Cc1ccccc1)C(=O)CC(O)c1ccoc1.
What is the InChIKey of methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate?
The InChIKey is HWVFDFWQZCKXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-21-17(20)14(9-12-5-3-2-4-6-12)16(19)10-15(18)13-7-8-22-11-13/h2-8,11,14-15,18H,9-10H2,1H3.
What are the key properties of methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate?
methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate has a molecular weight of 302.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate is sourced from PubChem (CID 10662103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).