4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one

C21H30O5 — CID 21449127

IUPAC4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one
SMILESO=C1CC(CO)C(COC2CCCCO2)C1CCOCc1ccccc1
InChIInChI=1S/C21H30O5/c22-13-17-12-20(23)18(9-11-24-14-16-6-2-1-3-7-16)19(17)15-26-21-8-4-5-10-25-21/h1-3,6-7,17-19,21-22H,4-5,8-15H2
InChIKeyUKTRUQLOKJDRFL-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.95
Rot. Bonds9

About 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one

4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one (PubChem CID 21449127) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one
PubChem CID21449127
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one
SMILESO=C1CC(CO)C(COC2CCCCO2)C1CCOCc1ccccc1
InChIInChI=1S/C21H30O5/c22-13-17-12-20(23)18(9-11-24-14-16-6-2-1-3-7-16)19(17)15-26-21-8-4-5-10-25-21/h1-3,6-7,17-19,21-22H,4-5,8-15H2
InChIKeyUKTRUQLOKJDRFL-UHFFFAOYSA-N
XLogP2.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
CID 22828441
benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
CID 162591381
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
benzyl N-[(3S,4S,5R)-4-hydroxy-5-[[(2S)-oxan-2-yl]oxymethyl]-2-oxooxolan-3-yl]carbamate
CID 102355002
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
[(2R,5S)-1-benzyl-5-(oxan-2-yloxymethyl)pyrrolidin-2-yl]methanol
CID 10733394
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one?
The IUPAC name of 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one (CID 21449127) is 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one?
The canonical SMILES for 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one is O=C1CC(CO)C(COC2CCCCO2)C1CCOCc1ccccc1.
What is the InChIKey of 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one?
The InChIKey is UKTRUQLOKJDRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c22-13-17-12-20(23)18(9-11-24-14-16-6-2-1-3-7-16)19(17)15-26-21-8-4-5-10-25-21/h1-3,6-7,17-19,21-22H,4-5,8-15H2.
What are the key properties of 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one?
4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(oxan-2-yloxymethyl)-2-(2-phenylmethoxyethyl)cyclopentan-1-one is sourced from PubChem (CID 21449127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).