(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one

C16H24O3 — CID 134960747

IUPAC(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one
SMILESCOCO[C@@H]1C=CC(=O)[C@@]23CC(C)(C)[C@@H]2CCC13C
InChIInChI=1S/C16H24O3/c1-14(2)9-16-11(14)7-8-15(16,3)13(19-10-18-4)6-5-12(16)17/h5-6,11,13H,7-10H2,1-4H3/t11-,13+,15?,16+/m0/s1
InChIKeyWPIXOUIUOCFGAZ-DSACKNPTSA-N
MW264.36 g/mol
LogP2.95
Rot. Bonds3

About (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one

(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one (PubChem CID 134960747) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one.

Molecular Properties

Compound Name(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one
PubChem CID134960747
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one
SMILESCOCO[C@@H]1C=CC(=O)[C@@]23CC(C)(C)[C@@H]2CCC13C
InChIInChI=1S/C16H24O3/c1-14(2)9-16-11(14)7-8-15(16,3)13(19-10-18-4)6-5-12(16)17/h5-6,11,13H,7-10H2,1-4H3/t11-,13+,15?,16+/m0/s1
InChIKeyWPIXOUIUOCFGAZ-DSACKNPTSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-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

(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902
(1S,6S)-10,11-bis(methoxymethoxymethyl)tricyclo[4.3.2.01,6]undeca-3,10-dien-2-one
CID 10357921
(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
CID 10358408
(1R,5R,7R)-5-[2-(methoxymethoxy)ethyl]-7-methylbicyclo[3.2.1]oct-3-en-2-one
CID 11127947
(1R,5R,7S)-5-[2-(methoxymethoxy)ethyl]-7-methylbicyclo[3.2.1]oct-3-en-2-one
CID 11746268
(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one
CID 11791250

Frequently Asked Questions

What is the IUPAC name of (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one?
The IUPAC name of (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one (CID 134960747) is (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one.
What is the SMILES notation for (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one?
The canonical SMILES for (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one is COCO[C@@H]1C=CC(=O)[C@@]23CC(C)(C)[C@@H]2CCC13C.
What is the InChIKey of (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one?
The InChIKey is WPIXOUIUOCFGAZ-DSACKNPTSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2)9-16-11(14)7-8-15(16,3)13(19-10-18-4)6-5-12(16)17/h5-6,11,13H,7-10H2,1-4H3/t11-,13+,15?,16+/m0/s1.
What are the key properties of (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one?
(2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one has a molecular weight of 264.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,5R,8aS)-5-(methoxymethoxy)-2,2,4a-trimethyl-2a,3,4,5-tetrahydro-1H-cyclobuta[i]inden-8-one is sourced from PubChem (CID 134960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).