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

C14H20O3 — CID 11042739

IUPAC(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@@]2(CCOCOC)C=CC(=O)[C@]1(C)C2
InChIInChI=1S/C14H20O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5H,1,6-10H2,2-3H3/t13-,14+/m1/s1
InChIKeySCJYMWHSRJRIQI-KGLIPLIRSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds5

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

(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11042739) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
PubChem CID11042739
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
SMILESC=C1C[C@@]2(CCOCOC)C=CC(=O)[C@]1(C)C2
InChIInChI=1S/C14H20O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5H,1,6-10H2,2-3H3/t13-,14+/m1/s1
InChIKeySCJYMWHSRJRIQI-KGLIPLIRSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
3-[(1S,5R)-6-methylidene-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]propyl 2,2-dimethylpropanoate
CID 10540425
(1R,5S)-5-[2-(methoxymethoxy)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 10955156
4-[2-(Methoxymethoxy)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 11106996
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
(1R,5R)-7-methylidene-5-(2-trimethylsilylethoxymethoxymethyl)bicyclo[3.2.1]oct-3-en-2-one
CID 24808689
methyl 4-[(1S,5R)-3-methyl-4-oxo-1-bicyclo[3.2.1]oct-2-enyl]pentanoate
CID 135067707
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
(5S)-9-ethoxy-9-methoxyspiro[4.5]dec-3-ene-3-carbaldehyde
CID 143238712
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
3-[2-(1,3-Dioxolan-2-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 10331223

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one (CID 11042739) is (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is C=C1C[C@@]2(CCOCOC)C=CC(=O)[C@]1(C)C2.
What is the InChIKey of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is SCJYMWHSRJRIQI-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-8-14(6-7-17-10-16-3)5-4-12(15)13(11,2)9-14/h4-5H,1,6-10H2,2-3H3/t13-,14+/m1/s1.
What are the key properties of (1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one?
(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.48, 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-methyl-7-methylidenebicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11042739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).