(2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one

C12H20O3 — CID 139588468

IUPAC(2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one
SMILESCC(C)=CC[C@H]1C[C@H](CO)[C@@H](CO)C1=O
InChIInChI=1S/C12H20O3/c1-8(2)3-4-9-5-10(6-13)11(7-14)12(9)15/h3,9-11,13-14H,4-7H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyRIQBPOOLFXBSPM-HBNTYKKESA-N
MW212.29 g/mol
LogP1.15
Rot. Bonds4

About (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one

(2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one (PubChem CID 139588468) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one
PubChem CID139588468
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one
SMILESCC(C)=CC[C@H]1C[C@H](CO)[C@@H](CO)C1=O
InChIInChI=1S/C12H20O3/c1-8(2)3-4-9-5-10(6-13)11(7-14)12(9)15/h3,9-11,13-14H,4-7H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyRIQBPOOLFXBSPM-HBNTYKKESA-N
XLogP1.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one?
The IUPAC name of (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one (CID 139588468) is (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one.
What is the SMILES notation for (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one?
The canonical SMILES for (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one is CC(C)=CC[C@H]1C[C@H](CO)[C@@H](CO)C1=O.
What is the InChIKey of (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one?
The InChIKey is RIQBPOOLFXBSPM-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)3-4-9-5-10(6-13)11(7-14)12(9)15/h3,9-11,13-14H,4-7H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one?
(2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one has a molecular weight of 212.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2,3-bis(hydroxymethyl)-5-(3-methylbut-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 139588468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).