(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal

C18H23FO3 — CID 162403737

IUPAC(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal
SMILESCC1(C)CC(C(C)(C)[C@H](CC=O)c2ccc(F)cc2)OC1=O
InChIInChI=1S/C18H23FO3/c1-17(2)11-15(22-16(17)21)18(3,4)14(9-10-20)12-5-7-13(19)8-6-12/h5-8,10,14-15H,9,11H2,1-4H3/t14-,15?/m1/s1
InChIKeyMLVVOVJDXGEYIR-GICMACPYSA-N
MW306.38 g/mol
LogP3.87
Rot. Bonds5

About (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal

(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal (PubChem CID 162403737) has the molecular formula C18H23FO3 and a molecular weight of 306.38 g/mol. Its IUPAC name is (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal.

Molecular Properties

Compound Name(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal
PubChem CID162403737
Molecular FormulaC18H23FO3
Molecular Weight306.38 g/mol
Exact Mass306.16
IUPAC Name(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal
SMILESCC1(C)CC(C(C)(C)[C@H](CC=O)c2ccc(F)cc2)OC1=O
InChIInChI=1S/C18H23FO3/c1-17(2)11-15(22-16(17)21)18(3,4)14(9-10-20)12-5-7-13(19)8-6-12/h5-8,10,14-15H,9,11H2,1-4H3/t14-,15?/m1/s1
InChIKeyMLVVOVJDXGEYIR-GICMACPYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(3-Fluorophenyl)-3-oxabicyclo(3.1.0)hexan-2-one, (1S,5R)-
CID 67281781
2(3H)-Furanone, dihydro-3-allyl-5-methyl-3-phenyl-
CID 59041
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-phenylethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 44432695
(3R,4R)-4-benzyl-3-[(3-fluorophenyl)methyl]oxolan-2-one
CID 137632937
(3R,4R)-4-benzyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
CID 137634578
(3R,4R)-4-benzyl-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 137649989
(3R,4R)-4-benzyl-3-[(3,4-difluorophenyl)methyl]oxolan-2-one
CID 137659828
(3R,4R)-4-[(2-fluorophenyl)methyl]-3-[(4-iodophenyl)methyl]oxolan-2-one
CID 156018049
(3R,4R)-4-[(3-fluorophenyl)methyl]-3-[(4-iodophenyl)methyl]oxolan-2-one
CID 156021040
(3R,4R)-4-[(4-fluorophenyl)methyl]-3-[(4-iodophenyl)methyl]oxolan-2-one
CID 156021476
Alpha-benzyl-alpha-methyl-gamma-butyrolactone
CID 12869508
(3S,4R,5S)-3-benzyl-4-fluoro-5-(iodomethyl)oxolan-2-one
CID 24766430

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal?
The IUPAC name of (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal (CID 162403737) is (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal.
What is the SMILES notation for (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal?
The canonical SMILES for (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal is CC1(C)CC(C(C)(C)[C@H](CC=O)c2ccc(F)cc2)OC1=O.
What is the InChIKey of (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal?
The InChIKey is MLVVOVJDXGEYIR-GICMACPYSA-N. The full InChI is InChI=1S/C18H23FO3/c1-17(2)11-15(22-16(17)21)18(3,4)14(9-10-20)12-5-7-13(19)8-6-12/h5-8,10,14-15H,9,11H2,1-4H3/t14-,15?/m1/s1.
What are the key properties of (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal?
(3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal has a molecular weight of 306.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4,4-dimethyl-5-oxooxolan-2-yl)-3-(4-fluorophenyl)-4-methylpentanal is sourced from PubChem (CID 162403737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).