(6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one

C11H20O4 — CID 25135923

IUPAC(6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one
SMILESCCCC[C@]1([C@@H](O)CO)CCCC(=O)O1
InChIInChI=1S/C11H20O4/c1-2-3-6-11(9(13)8-12)7-4-5-10(14)15-11/h9,12-13H,2-8H2,1H3/t9-,11+/m0/s1
InChIKeyBGQWFCALUHVWLJ-GXSJLCMTSA-N
MW216.28 g/mol
LogP1.00
Rot. Bonds5

About (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one

(6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one (PubChem CID 25135923) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one
PubChem CID25135923
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one
SMILESCCCC[C@]1([C@@H](O)CO)CCCC(=O)O1
InChIInChI=1S/C11H20O4/c1-2-3-6-11(9(13)8-12)7-4-5-10(14)15-11/h9,12-13H,2-8H2,1H3/t9-,11+/m0/s1
InChIKeyBGQWFCALUHVWLJ-GXSJLCMTSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one?
The IUPAC name of (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one (CID 25135923) is (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one.
What is the SMILES notation for (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one?
The canonical SMILES for (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one is CCCC[C@]1([C@@H](O)CO)CCCC(=O)O1.
What is the InChIKey of (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one?
The InChIKey is BGQWFCALUHVWLJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-3-6-11(9(13)8-12)7-4-5-10(14)15-11/h9,12-13H,2-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one?
(6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-butyl-6-[(1S)-1,2-dihydroxyethyl]oxan-2-one is sourced from PubChem (CID 25135923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).