3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one

C13H16O4 — CID 123567944

IUPAC3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one
SMILESO=C1C(OCc2ccccc2)CC(O)C1CO
InChIInChI=1S/C13H16O4/c14-7-10-11(15)6-12(13(10)16)17-8-9-4-2-1-3-5-9/h1-5,10-12,14-15H,6-8H2
InChIKeyRDVPRESFEBRXJP-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.51
Rot. Bonds4

About 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one

3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one (PubChem CID 123567944) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one
PubChem CID123567944
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one
SMILESO=C1C(OCc2ccccc2)CC(O)C1CO
InChIInChI=1S/C13H16O4/c14-7-10-11(15)6-12(13(10)16)17-8-9-4-2-1-3-5-9/h1-5,10-12,14-15H,6-8H2
InChIKeyRDVPRESFEBRXJP-UHFFFAOYSA-N
XLogP0.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
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(3S)-3-phenylmethoxyazetidin-2-one
CID 10773649
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
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(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(3R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-one
CID 146795417
ethane;2-phenylmethoxycyclobutan-1-one
CID 143382516
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one (CID 123567944) is 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one is O=C1C(OCc2ccccc2)CC(O)C1CO.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one?
The InChIKey is RDVPRESFEBRXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-7-10-11(15)6-12(13(10)16)17-8-9-4-2-1-3-5-9/h1-5,10-12,14-15H,6-8H2.
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one?
3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one has a molecular weight of 236.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one is sourced from PubChem (CID 123567944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).