(3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one

C12H20O6 — CID 71031656

IUPAC(3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one
SMILESCC(=O)[C@@H](C)O[C@]1(O)C[C@](C)(C(C)=O)OC1(C)O
InChIInChI=1S/C12H20O6/c1-7(13)8(2)17-12(16)6-10(4,9(3)14)18-11(12,5)15/h8,15-16H,6H2,1-5H3/t8-,10-,11?,12-/m1/s1
InChIKeyNUJLZWCQHAXINN-CJAZQULPSA-N
MW260.29 g/mol
LogP0.15
Rot. Bonds4

About (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one

(3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one (PubChem CID 71031656) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one.

Molecular Properties

Compound Name(3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one
PubChem CID71031656
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one
SMILESCC(=O)[C@@H](C)O[C@]1(O)C[C@](C)(C(C)=O)OC1(C)O
InChIInChI=1S/C12H20O6/c1-7(13)8(2)17-12(16)6-10(4,9(3)14)18-11(12,5)15/h8,15-16H,6H2,1-5H3/t8-,10-,11?,12-/m1/s1
InChIKeyNUJLZWCQHAXINN-CJAZQULPSA-N
XLogP0.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one?
The IUPAC name of (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one (CID 71031656) is (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one.
What is the SMILES notation for (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one?
The canonical SMILES for (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one is CC(=O)[C@@H](C)O[C@]1(O)C[C@](C)(C(C)=O)OC1(C)O.
What is the InChIKey of (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one?
The InChIKey is NUJLZWCQHAXINN-CJAZQULPSA-N. The full InChI is InChI=1S/C12H20O6/c1-7(13)8(2)17-12(16)6-10(4,9(3)14)18-11(12,5)15/h8,15-16H,6H2,1-5H3/t8-,10-,11?,12-/m1/s1.
What are the key properties of (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one?
(3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one has a molecular weight of 260.29 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R,5R)-5-acetyl-2,3-dihydroxy-2,5-dimethyloxolan-3-yl]oxybutan-2-one is sourced from PubChem (CID 71031656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).