ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate

C12H20O5 — CID 58058288

IUPACethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@H]2OC(C)(C)OC2O1
InChIInChI=1S/C12H20O5/c1-4-14-10(13)6-5-8-7-9-11(15-8)17-12(2,3)16-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11?/m1/s1
InChIKeyFODYMQVISWWUEO-RUZZIDMASA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds4

About ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate

ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate (PubChem CID 58058288) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
PubChem CID58058288
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@H]2OC(C)(C)OC2O1
InChIInChI=1S/C12H20O5/c1-4-14-10(13)6-5-8-7-9-11(15-8)17-12(2,3)16-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11?/m1/s1
InChIKeyFODYMQVISWWUEO-RUZZIDMASA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
The IUPAC name of ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate (CID 58058288) is ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate is CCOC(=O)CC[C@@H]1C[C@H]2OC(C)(C)OC2O1.
What is the InChIKey of ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
The InChIKey is FODYMQVISWWUEO-RUZZIDMASA-N. The full InChI is InChI=1S/C12H20O5/c1-4-14-10(13)6-5-8-7-9-11(15-8)17-12(2,3)16-9/h8-9,11H,4-7H2,1-3H3/t8-,9-,11?/m1/s1.
What are the key properties of ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate has a molecular weight of 244.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate is sourced from PubChem (CID 58058288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).