(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one

C13H22O3 — CID 162402684

IUPAC(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
SMILESCOCOC[C@]1(C)CC[C@]2(C)CC(=O)C[C@H]12
InChIInChI=1S/C13H22O3/c1-12-4-5-13(2,8-16-9-15-3)11(12)6-10(14)7-12/h11H,4-9H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyGCQDXMXMWRXGKG-XQQFMLRXSA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds4

About (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one

(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one (PubChem CID 162402684) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
PubChem CID162402684
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
SMILESCOCOC[C@]1(C)CC[C@]2(C)CC(=O)C[C@H]12
InChIInChI=1S/C13H22O3/c1-12-4-5-13(2,8-16-9-15-3)11(12)6-10(14)7-12/h11H,4-9H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyGCQDXMXMWRXGKG-XQQFMLRXSA-N
XLogP2.39
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 ≤ 52.39
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'}

Analyze (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
CID 90681905
(1r,4s)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143303
(1r,4r)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143304
3-[(1,3-Dioxolan-2-yl)methyl]-2,2,5-trimethylcyclopentan-1-one
CID 15143305
ethyl 2-[(3aS,6aR)-2,2-dimethyl-5-oxo-3,4,6,6a-tetrahydro-1H-pentalen-3a-yl]acetate
CID 24754359
methyl (1R,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 25199169
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
(1S,3aR,9aR)-1-(2,2-dimethoxyethyl)-2,3,3a,4,6,7,8,9a-octahydro-1H-cyclopenta[8]annulene-5,9-dione
CID 102056657
ethyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 135038649
methyl (1R,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 135038697
methyl (1S,2S,3aR,4S,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 135038725
methyl (1S,2S,3aR,4R,6aR)-1,3a,4,6a-tetramethyl-5-oxo-2,3,4,6-tetrahydro-1H-pentalene-2-carboxylate
CID 135038726

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one (CID 162402684) is (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one is COCOC[C@]1(C)CC[C@]2(C)CC(=O)C[C@H]12.
What is the InChIKey of (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is GCQDXMXMWRXGKG-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H22O3/c1-12-4-5-13(2,8-16-9-15-3)11(12)6-10(14)7-12/h11H,4-9H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one?
(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 162402684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).