(6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one

C13H20O3 — CID 162416053

IUPAC(6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one
SMILESC/C=C/[C@H]1CCC[C@@H]([C@H]2CCCC(=O)O2)O1
InChIInChI=1S/C13H20O3/c1-2-5-10-6-3-7-11(15-10)12-8-4-9-13(14)16-12/h2,5,10-12H,3-4,6-9H2,1H3/b5-2+/t10-,11-,12+/m0/s1
InChIKeyHKERHDRANSVGAM-KTDZKYTCSA-N
MW224.30 g/mol
LogP2.60
Rot. Bonds2

About (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one

(6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one (PubChem CID 162416053) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one.

Molecular Properties

Compound Name(6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one
PubChem CID162416053
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one
SMILESC/C=C/[C@H]1CCC[C@@H]([C@H]2CCCC(=O)O2)O1
InChIInChI=1S/C13H20O3/c1-2-5-10-6-3-7-11(15-10)12-8-4-9-13(14)16-12/h2,5,10-12H,3-4,6-9H2,1H3/b5-2+/t10-,11-,12+/m0/s1
InChIKeyHKERHDRANSVGAM-KTDZKYTCSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one?
The IUPAC name of (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one (CID 162416053) is (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one.
What is the SMILES notation for (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one?
The canonical SMILES for (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one is C/C=C/[C@H]1CCC[C@@H]([C@H]2CCCC(=O)O2)O1.
What is the InChIKey of (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one?
The InChIKey is HKERHDRANSVGAM-KTDZKYTCSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-5-10-6-3-7-11(15-10)12-8-4-9-13(14)16-12/h2,5,10-12H,3-4,6-9H2,1H3/b5-2+/t10-,11-,12+/m0/s1.
What are the key properties of (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one?
(6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2S,6R)-6-[(E)-prop-1-enyl]oxan-2-yl]oxan-2-one is sourced from PubChem (CID 162416053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).