3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one

C16H26O4 — CID 560622

IUPAC3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one
SMILESCOCCOCOC1CCC2CC3CC(=O)CC3C21C
InChIInChI=1S/C16H26O4/c1-16-12(7-11-8-13(17)9-14(11)16)3-4-15(16)20-10-19-6-5-18-2/h11-12,14-15H,3-10H2,1-2H3
InChIKeyOAEFGOWUMNENOF-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.41
Rot. Bonds6

About 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one

3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one (PubChem CID 560622) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one
PubChem CID560622
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one
SMILESCOCCOCOC1CCC2CC3CC(=O)CC3C21C
InChIInChI=1S/C16H26O4/c1-16-12(7-11-8-13(17)9-14(11)16)3-4-15(16)20-10-19-6-5-18-2/h11-12,14-15H,3-10H2,1-2H3
InChIKeyOAEFGOWUMNENOF-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
ethyl (5'R,8'S)-8'-methyl-4'-oxospiro[1,3-dioxolane-2,10'-tricyclo[6.3.0.01,5]undecane]-3'-carboxylate
CID 135018402
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(1R,4S,5S,6S,8R,9R)-9-(2-methoxyethoxymethoxy)-8-methyltetracyclo[6.3.0.01,5.04,6]undecan-3-one
CID 177930461
Tetracyclo[6.3.0.0(2,11).0(3,7)]undecan-10-one, 6-(2-methoxyethyloxymethyloxy)-7-methyl-
CID 547950
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-7-trimethylsilyl-
CID 560610
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-
CID 560626
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,11-dimethyl-
CID 560628
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxy ethoxy)methoxy]-5-methyl-
CID 560630
(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
CID 11045130
(1'R,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-2'-one
CID 21587957

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one?
The IUPAC name of 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one (CID 560622) is 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one.
What is the SMILES notation for 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one?
The canonical SMILES for 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one is COCCOCOC1CCC2CC3CC(=O)CC3C21C.
What is the InChIKey of 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one?
The InChIKey is OAEFGOWUMNENOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-16-12(7-11-8-13(17)9-14(11)16)3-4-15(16)20-10-19-6-5-18-2/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one?
3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one has a molecular weight of 282.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethoxy)-3a-methyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-5-one is sourced from PubChem (CID 560622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).