cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one

C7H12O3 — CID 11389450

IUPACcis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one
SMILESO=C1C[C@@H](CO)[C@@H](CO)C1
InChIInChI=1S/C7H12O3/c8-3-5-1-7(10)2-6(5)4-9/h5-6,8-9H,1-4H2/t5-,6+
InChIKeyDALJGACNFLAEEC-OLQVQODUSA-N
MW144.17 g/mol
LogP-0.43
Rot. Bonds2

About cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one

cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one (PubChem CID 11389450) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one
PubChem CID11389450
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namecis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one
SMILESO=C1C[C@@H](CO)[C@@H](CO)C1
InChIInChI=1S/C7H12O3/c8-3-5-1-7(10)2-6(5)4-9/h5-6,8-9H,1-4H2/t5-,6+
InChIKeyDALJGACNFLAEEC-OLQVQODUSA-N
XLogP-0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
cis-(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)cyclopentan-1-one
CID 10753716
cis-(3R,5S)-3,5-bis(hydroxymethyl)cyclohexan-1-one
CID 13239186
cis-(2R,3S)-2-fluoro-3-(hydroxymethyl)cyclobutan-1-one
CID 66739674
(4R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexan-1-one
CID 89030305
cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane
CID 143550187
(1S,5R)-7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-one
CID 12561268
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
(3R,4R)-3-amino-4-(hydroxymethyl)oxolan-2-one
CID 146155024
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
2-(carboxymethyl)-4-oxocyclopentane-1-carboxylic acid
CID 123668596
3-ethyl-4-(hydroxymethyl)-2-methylcyclopentan-1-one
CID 130036833

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one (CID 11389450) is cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one is O=C1C[C@@H](CO)[C@@H](CO)C1.
What is the InChIKey of cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one?
The InChIKey is DALJGACNFLAEEC-OLQVQODUSA-N. The full InChI is InChI=1S/C7H12O3/c8-3-5-1-7(10)2-6(5)4-9/h5-6,8-9H,1-4H2/t5-,6+.
What are the key properties of cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one?
cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one has a molecular weight of 144.17 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 11389450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).