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

C12H18O7 — CID 134856630

IUPACethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate
SMILESCCOC(=O)CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C=O
InChIInChI=1S/C12H18O7/c1-4-15-8(14)6-16-9-7(5-13)17-11-10(9)18-12(2,3)19-11/h5,7,9-11H,4,6H2,1-3H3/t7-,9+,10+,11+/m0/s1
InChIKeyUVCIIUFHPSGFLE-AYHFEMFVSA-N
MW274.27 g/mol
LogP0.01
Rot. Bonds5

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

ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate (PubChem CID 134856630) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate
PubChem CID134856630
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Nameethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate
SMILESCCOC(=O)CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C=O
InChIInChI=1S/C12H18O7/c1-4-15-8(14)6-16-9-7(5-13)17-11-10(9)18-12(2,3)19-11/h5,7,9-11H,4,6H2,1-3H3/t7-,9+,10+,11+/m0/s1
InChIKeyUVCIIUFHPSGFLE-AYHFEMFVSA-N
XLogP0.01
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

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CID 11311453
(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11253215
(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 11264134
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CID 15519522
(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833
[(3aR,6S,6aS)-2,2-dimethyl-5-oxo-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] formate
CID 101944306
(3aR,5S,6aR)-2,2-Dimethyltetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
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ST092333
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate (CID 134856630) is ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate is CCOC(=O)CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1C=O.
What is the InChIKey of ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate?
The InChIKey is UVCIIUFHPSGFLE-AYHFEMFVSA-N. The full InChI is InChI=1S/C12H18O7/c1-4-15-8(14)6-16-9-7(5-13)17-11-10(9)18-12(2,3)19-11/h5,7,9-11H,4,6H2,1-3H3/t7-,9+,10+,11+/m0/s1.
What are the key properties of ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate?
ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate has a molecular weight of 274.27 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3aR,5R,6R,6aR)-5-formyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]acetate is sourced from PubChem (CID 134856630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).