(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate

C25H29FO5 — CID 130403763

IUPAC(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
SMILESCCCCCC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(C)F
InChIInChI=1S/C25H29FO5/c1-3-4-7-16-21-25(2,26)22(31-24(28)19-14-10-6-11-15-19)20(30-21)17-29-23(27)18-12-8-5-9-13-18/h5-6,8-15,20-22H,3-4,7,16-17H2,1-2H3
InChIKeyFYYMENNOYCJXIJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.14
Rot. Bonds9

About (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate

(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate (PubChem CID 130403763) has the molecular formula C25H29FO5 and a molecular weight of 428.50 g/mol. Its IUPAC name is (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
PubChem CID130403763
Molecular FormulaC25H29FO5
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate
SMILESCCCCCC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(C)F
InChIInChI=1S/C25H29FO5/c1-3-4-7-16-21-25(2,26)22(31-24(28)19-14-10-6-11-15-19)20(30-21)17-29-23(27)18-12-8-5-9-13-18/h5-6,8-15,20-22H,3-4,7,16-17H2,1-2H3
InChIKeyFYYMENNOYCJXIJ-UHFFFAOYSA-N
XLogP5.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2R,3R,4R,5R)-3-benzoyloxy-4,5-dihydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 141094005
[(2R,3R)-2-ethyl-4-fluoro-5-methoxy-4-methyloxolan-3-yl] benzoate
CID 70950384
[(3R,4R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126657092
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R,3R,6S)-3-benzoyloxy-4,4-difluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 11729190

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate (CID 130403763) is (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate is CCCCCC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(C)F.
What is the InChIKey of (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate?
The InChIKey is FYYMENNOYCJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO5/c1-3-4-7-16-21-25(2,26)22(31-24(28)19-14-10-6-11-15-19)20(30-21)17-29-23(27)18-12-8-5-9-13-18/h5-6,8-15,20-22H,3-4,7,16-17H2,1-2H3.
What are the key properties of (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate?
(3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate has a molecular weight of 428.50 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4-fluoro-4-methyl-5-pentyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 130403763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).