(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one

C14H22O3 — CID 11791250

IUPAC(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOCOCC[C@]12C=CC(=O)[C@](C)(C1)C(C)C2
InChIInChI=1S/C14H22O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5,11H,6-10H2,1-3H3/t11?,13-,14+/m1/s1
InChIKeyYCBMMQCRIIJNED-WLPIGLKUSA-N
MW238.33 g/mol
LogP2.56
Rot. Bonds5

About (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one

(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11791250) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID11791250
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCOCOCC[C@]12C=CC(=O)[C@](C)(C1)C(C)C2
InChIInChI=1S/C14H22O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5,11H,6-10H2,1-3H3/t11?,13-,14+/m1/s1
InChIKeyYCBMMQCRIIJNED-WLPIGLKUSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one
CID 134960747
methyl (1R,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 134966011
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
methyl (1S,3aS,7aS)-1,7a-dimethyl-3-methylidene-5-oxo-3a,4-dihydro-2H-indene-1-carboxylate
CID 135042821
methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
CID 135067707
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 138981204
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
Bicyclo[4.3.0]non-2-en-4-one, 9-[(2-methoxyethoxy) methoxy]-1-methyl-
CID 547949
2,2-Dimethylpropoxymethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 140136382

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one (CID 11791250) is (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one is COCOCC[C@]12C=CC(=O)[C@](C)(C1)C(C)C2.
What is the InChIKey of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is YCBMMQCRIIJNED-WLPIGLKUSA-N. The full InChI is InChI=1S/C14H22O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5,11H,6-10H2,1-3H3/t11?,13-,14+/m1/s1.
What are the key properties of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11791250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).