(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one

C12H22O3 — CID 11367886

IUPAC(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
SMILESCCCCC[C@H](O)C[C@@H]1CCCC(=O)O1
InChIInChI=1S/C12H22O3/c1-2-3-4-6-10(13)9-11-7-5-8-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyXLTJMMLYOQDLMD-QWRGUYRKSA-N
MW214.30 g/mol
LogP2.41
Rot. Bonds6

About (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one

(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one (PubChem CID 11367886) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one.

Molecular Properties

Compound Name(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
PubChem CID11367886
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
SMILESCCCCC[C@H](O)C[C@@H]1CCCC(=O)O1
InChIInChI=1S/C12H22O3/c1-2-3-4-6-10(13)9-11-7-5-8-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyXLTJMMLYOQDLMD-QWRGUYRKSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one?
The IUPAC name of (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one (CID 11367886) is (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one.
What is the SMILES notation for (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one?
The canonical SMILES for (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one is CCCCC[C@H](O)C[C@@H]1CCCC(=O)O1.
What is the InChIKey of (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one?
The InChIKey is XLTJMMLYOQDLMD-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-3-4-6-10(13)9-11-7-5-8-12(14)15-11/h10-11,13H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one?
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one is sourced from PubChem (CID 11367886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).