1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one

C12H20O2 — CID 162415100

IUPAC1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one
SMILESC/C=C/[C@H]1O[C@@H](CC(C)=O)CC[C@@H]1C
InChIInChI=1S/C12H20O2/c1-4-5-12-9(2)6-7-11(14-12)8-10(3)13/h4-5,9,11-12H,6-8H2,1-3H3/b5-4+/t9-,11+,12+/m0/s1
InChIKeyCXZOWUBTURIMQC-DXIVSBFNSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds3

About 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one

1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one (PubChem CID 162415100) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one
PubChem CID162415100
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one
SMILESC/C=C/[C@H]1O[C@@H](CC(C)=O)CC[C@@H]1C
InChIInChI=1S/C12H20O2/c1-4-5-12-9(2)6-7-11(14-12)8-10(3)13/h4-5,9,11-12H,6-8H2,1-3H3/b5-4+/t9-,11+,12+/m0/s1
InChIKeyCXZOWUBTURIMQC-DXIVSBFNSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one with MolForge

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Related Compounds

Davanone
CID 519782
Davanone D
CID 88556
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441804
(1R,2S,5S,6R)-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76311894
(1R,2S,5S,6R)-2-ethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76315445
(1R,2S,5S,6R)-2-methyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 76319126
(2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 9837597
(2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
CID 102441807
8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
Isodavanone
CID 6427512
(E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
CID 102441805
11-Oxatricyclo[4.3.1.1(2,5)]undec-3-en-10-one
CID 565985

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one?
The IUPAC name of 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one (CID 162415100) is 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one?
The canonical SMILES for 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one is C/C=C/[C@H]1O[C@@H](CC(C)=O)CC[C@@H]1C.
What is the InChIKey of 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one?
The InChIKey is CXZOWUBTURIMQC-DXIVSBFNSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-12-9(2)6-7-11(14-12)8-10(3)13/h4-5,9,11-12H,6-8H2,1-3H3/b5-4+/t9-,11+,12+/m0/s1.
What are the key properties of 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one?
1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S,6S)-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 162415100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).