ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate

C12H18O5 — CID 171147799

IUPACethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate
SMILESCCOC(=O)CC12OC1CC1OC(C)(C)OC12
InChIInChI=1S/C12H18O5/c1-4-14-9(13)6-12-8(16-12)5-7-10(12)17-11(2,3)15-7/h7-8,10H,4-6H2,1-3H3
InChIKeyYERYYLHWWCHIRT-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.00
Rot. Bonds3

About ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate

ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate (PubChem CID 171147799) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate
PubChem CID171147799
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate
SMILESCCOC(=O)CC12OC1CC1OC(C)(C)OC12
InChIInChI=1S/C12H18O5/c1-4-14-9(13)6-12-8(16-12)5-7-10(12)17-11(2,3)15-7/h7-8,10H,4-6H2,1-3H3
InChIKeyYERYYLHWWCHIRT-UHFFFAOYSA-N
XLogP1.00
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate with MolForge

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Related Compounds

Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832447
4-(Dimethoxymethyl)hexahydro-2H-oxireno[2',3':3,4]cyclopenta[1,2-c]furan-2-one
CID 554376
8,8-Dimethyl-1,4,7,9-tetraoxadispiro[4.0.56.35]tetradecan-10-one
CID 10681626
ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11042480
ethyl 2-[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 11107108
(3aR,4R,5R,6aR)-4,5-bis(methoxymethoxy)-5-methyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11391305
4,4-Dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563741
ethyl (3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4-carboxylate
CID 25194157
5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-dicarboxylate
CID 57999145
ethyl 2-(2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)acetate
CID 85377714
(1S)-2-ethyl-8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-5-one
CID 124196165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate?
The IUPAC name of ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate (CID 171147799) is ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate?
The canonical SMILES for ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate is CCOC(=O)CC12OC1CC1OC(C)(C)OC12.
What is the InChIKey of ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate?
The InChIKey is YERYYLHWWCHIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-14-9(13)6-12-8(16-12)5-7-10(12)17-11(2,3)15-7/h7-8,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate?
ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate has a molecular weight of 242.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8,8-dimethyl-3,7,9-trioxatricyclo[4.3.0.02,4]nonan-2-yl)acetate is sourced from PubChem (CID 171147799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).