(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one

C11H20O4 — CID 38350557

IUPAC(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILESCC(C)CC[C@H](O)[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyOMQVQJDDMZUVNL-AEJSXWLSSA-N
MW216.28 g/mol
LogP0.71
Rot. Bonds5

About (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one

(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one (PubChem CID 38350557) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one
PubChem CID38350557
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one
SMILESCC(C)CC[C@H](O)[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyOMQVQJDDMZUVNL-AEJSXWLSSA-N
XLogP0.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The IUPAC name of (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one (CID 38350557) is (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one is CC(C)CC[C@H](O)[C@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one?
The InChIKey is OMQVQJDDMZUVNL-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one?
(3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one is sourced from PubChem (CID 38350557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).