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

C12H20O6 — CID 90734246

IUPACethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H20O6/c1-4-15-8(13)6-5-7-9(14)10-11(16-7)18-12(2,3)17-10/h7,9-11,14H,4-6H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyHJNHADRSSAHDCO-QCNRFFRDSA-N
MW260.29 g/mol
LogP0.57
Rot. Bonds4

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

ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate (PubChem CID 90734246) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
PubChem CID90734246
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nameethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
SMILESCCOC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C12H20O6/c1-4-15-8(13)6-5-7-9(14)10-11(16-7)18-12(2,3)17-10/h7,9-11,14H,4-6H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyHJNHADRSSAHDCO-QCNRFFRDSA-N
XLogP0.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
(2S,3R,3aR,6aR)-2-(dihydroxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 155555893
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580326
[(1S)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 132489970
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
CID 364487
3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoic acid
CID 10355138
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pentanoate
CID 44337177
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] propanoate
CID 44337375
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] hexanoate
CID 44337384
methyl 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-tetrahydrofuran-2-yl]propanoate
CID 49773801
[(1S)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145960625
[(1R)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145962753

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
The IUPAC name of ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate (CID 90734246) is ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-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-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate is CCOC(=O)CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
The InChIKey is HJNHADRSSAHDCO-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-15-8(13)6-5-7-9(14)10-11(16-7)18-12(2,3)17-10/h7,9-11,14H,4-6H2,1-3H3/t7-,9-,10-,11-/m1/s1.
What are the key properties of ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate?
ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate has a molecular weight of 260.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate is sourced from PubChem (CID 90734246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).