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

C12H20O4 — CID 11042480

IUPACethyl 2-[(3aR,4S,6aS)-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+/m0/s1
InChIKeyLHZVFOLKQFEOOJ-ATZCPNFKSA-N
MW228.29 g/mol
LogP1.87
Rot. Bonds3

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

ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate (PubChem CID 11042480) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate
PubChem CID11042480
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 2-[(3aR,4S,6aS)-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+/m0/s1
InChIKeyLHZVFOLKQFEOOJ-ATZCPNFKSA-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

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

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Launch Full Analysis

Related Compounds

3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
methyl 2-[(3aR,5S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 11492326
Methyl 4,4-dimethyl-3,5,8-trioxatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 23563740
Methyl 1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 239217
10-Iodo-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 23563742
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9-trioxatricyclo[5.4.1.02,6]dodecan-10-one
CID 71603025
Methyl [(3as,4rs,6as)-2,2-dimethyl-6-oxotetra-hydro-3ah-cyclopenta[d][1,3]dioxol-4-yl]acetate
CID 129749676
methyl 2-[(2S,3S,4R,5R)-2,3,4,5-tetrakis(methoxymethoxy)cyclopentyl]acetate
CID 134916368
tert-butyl (3aR,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
CID 134916602
(3As,4s,6ar)-4-(methoxymethoxy)hexahydro-1h-cyclopenta[c]furan-1-one
CID 172645651
methyl 2-[(3aR,4S,6R,6aS)-4,6-dihydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate
CID 368369
Methyl 2-(4,6-dihydroxy-2,2,5-trimethyl-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl)acetate
CID 494956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate (CID 11042480) is ethyl 2-[(3aR,4S,6aS)-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-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4S,6aS)-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-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
The InChIKey is LHZVFOLKQFEOOJ-ATZCPNFKSA-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+/m0/s1.
What are the key properties of ethyl 2-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate?
ethyl 2-[(3aR,4S,6aS)-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-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]acetate is sourced from PubChem (CID 11042480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).