(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

C13H22O3 — CID 134897808

IUPAC(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCOC(OC)[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)10-7-6-9(3)12(14)11(10)13(15-4)16-5/h6,8,10-11,13H,7H2,1-5H3/t10-,11-/m1/s1
InChIKeyVJAJWJQEWZYQME-GHMZBOCLSA-N
MW226.32 g/mol
LogP2.41
Rot. Bonds4

About (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one

(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (PubChem CID 134897808) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
PubChem CID134897808
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
SMILESCOC(OC)[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C13H22O3/c1-8(2)10-7-6-9(3)12(14)11(10)13(15-4)16-5/h6,8,10-11,13H,7H2,1-5H3/t10-,11-/m1/s1
InChIKeyVJAJWJQEWZYQME-GHMZBOCLSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606720
methyl (1R,6S)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 12116810
ethyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 135017238
methyl (1S,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 14465387
Methyl 3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 14465386
5-(Dimethoxymethyl)cyclohex-2-en-1-one
CID 57024438
Ethyl 3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-ene-1-carboxylate
CID 57161667
1,1-Diethoxyethane;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 69770728
4-(Diethoxymethyl)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CID 71321453
(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one
CID 138606711
(4R)-4-(dimethoxymethyl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 138606719
(7R)-3,3,10-trimethyl-7-prop-1-en-2-yl-2,4-dioxaspiro[5.5]undec-9-en-11-one
CID 10901065

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one (CID 134897808) is (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is COC(OC)[C@H]1C(=O)C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is VJAJWJQEWZYQME-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(2)10-7-6-9(3)12(14)11(10)13(15-4)16-5/h6,8,10-11,13H,7H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one?
(5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 134897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).