2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-

C17H18O4 — CID 35773

IUPAC3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one
SMILESCC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2
InChIInChI=1S/C17H18O4/c1-3-9-20-12-15-11-17(13(2)18,16(19)21-15)10-14-7-5-4-6-8-14/h1,4-8,15H,9-12H2,2H3
InChIKeyBYAOJGZDQOCPNK-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.90
Rot. Bonds6

About 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-

2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)- (PubChem CID 35773) has the molecular formula C17H18O4 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-
PubChem CID35773
Molecular FormulaC17H18O4
Molecular Weight286.32 g/mol
Exact Mass286.12
IUPAC Name3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one
SMILESCC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2
InChIInChI=1S/C17H18O4/c1-3-9-20-12-15-11-17(13(2)18,16(19)21-15)10-14-7-5-4-6-8-14/h1,4-8,15H,9-12H2,2H3
InChIKeyBYAOJGZDQOCPNK-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Fenpicoxamid metabolite (X12314005)
CID 10754927
2(3H)-Furanone, dihydro-3-benzyl-5-(2-propynyloxymethyl)-
CID 34044
2(3H)-Furanone, dihydro-3-benzoyl-5-(2-propynyloxymethyl)-
CID 34215
(5S)-3-fluoro-2-oxo-5-(10-phenyldecanoyloxymethyl)oxolane-3-carboxylic acid
CID 156014607
Dimethyl 2-(2-phenylethyl)-2-prop-2-ynylpropanedioate
CID 12169788
ethyl (2S,4R)-5-oxo-4-(2-phenylethyl)oxolane-2-carboxylate
CID 15942035
Ethyl 2-benzyl-2-carboethoxypent-4-ynoate
CID 10637085
Diethyl 2-methyl-2-phenethylmalonate
CID 15262510
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
Furane-2-carboxylic acid, 2,4-dimethyl-4-(2-methoxycarbonyl-2-methyl-3-phenylpropyl)-5-oxo-, methyl ester
CID 561027
Ethyl 3-benzyl-5,5,6,6-tetramethyl-2,4-dioxooxane-3-carboxylate
CID 2910254
Ethyl 1-benzyl-2-oxocyclopentanecarboxylate
CID 266692

Frequently Asked Questions

What is the IUPAC name of 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-?
The IUPAC name of 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)- (CID 35773) is 3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one.
What is the SMILES notation for 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-?
The canonical SMILES for 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)- is CC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2.
What is the InChIKey of 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-?
The InChIKey is BYAOJGZDQOCPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-3-9-20-12-15-11-17(13(2)18,16(19)21-15)10-14-7-5-4-6-8-14/h1,4-8,15H,9-12H2,2H3.
What are the key properties of 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-?
2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)- has a molecular weight of 286.32 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)- is sourced from PubChem (CID 35773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).