(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C12H18O3 — CID 129365390

IUPAC(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@H]1OCOC
InChIInChI=1S/C12H18O3/c1-8(2)10-6-5-9(3)11(13)12(10)15-7-14-4/h5,10,12H,1,6-7H2,2-4H3/t10-,12+/m1/s1
InChIKeyJOIKLCTUOMKGCA-PWSUYJOCSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds4

About (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 129365390) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID129365390
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)[C@H]1CC=C(C)C(=O)[C@H]1OCOC
InChIInChI=1S/C12H18O3/c1-8(2)10-6-5-9(3)11(13)12(10)15-7-14-4/h5,10,12H,1,6-7H2,2-4H3/t10-,12+/m1/s1
InChIKeyJOIKLCTUOMKGCA-PWSUYJOCSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 45097229
Ethyl (6-methyl-2-oxocyclohex-3-en-1-yl) carbonate
CID 21804644
1,1-Diethoxyethane;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 69770728
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)butan-2-one
CID 89587635
6-Methoxy-5-methylcyclohex-2-en-1-one
CID 123762561
1-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-2,2-dimethoxyethanone
CID 146535755
4-(Methoxymethoxy)-4,8-dimethylnona-1,7-dien-3-one
CID 11470174
(3,6-Dimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11694009
(5R)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 11830701
(5S,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 45097230
(5R,6R)-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
CID 53304751
(5S,6S)-5-(methoxymethoxy)-6-methylcyclohex-2-en-1-one
CID 53304905

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 129365390) is (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)[C@H]1CC=C(C)C(=O)[C@H]1OCOC.
What is the InChIKey of (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is JOIKLCTUOMKGCA-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)10-6-5-9(3)11(13)12(10)15-7-14-4/h5,10,12H,1,6-7H2,2-4H3/t10-,12+/m1/s1.
What are the key properties of (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
(5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(methoxymethoxy)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 129365390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).