ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate

C12H20O4 — CID 134578809

IUPACethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O4/c1-4-14-10(13)7-8-5-6-9-11(8)16-12(2,3)15-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11+/m1/s1
InChIKeyLHZVFOLKQFEOOJ-KKZNHRDASA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds3

About ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate

ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate (PubChem CID 134578809) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
PubChem CID134578809
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O4/c1-4-14-10(13)7-8-5-6-9-11(8)16-12(2,3)15-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11+/m1/s1
InChIKeyLHZVFOLKQFEOOJ-KKZNHRDASA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate (CID 134578809) is ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate is CCOC(=O)C[C@H]1CC[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
The InChIKey is LHZVFOLKQFEOOJ-KKZNHRDASA-N. The full InChI is InChI=1S/C12H20O4/c1-4-14-10(13)7-8-5-6-9-11(8)16-12(2,3)15-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11+/m1/s1.
What are the key properties of ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate has a molecular weight of 228.29 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate is sourced from PubChem (CID 134578809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).