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

C15H20O7 — CID 10913965

IUPACethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
SMILESC#CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CC(=O)OCC
InChIInChI=1S/C15H20O7/c1-5-7-19-12-11(9(16)8-10(17)18-6-2)20-14-13(12)21-15(3,4)22-14/h1,11-14H,6-8H2,2-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyQUAKTKZUVYGCRX-XJFOESAGSA-N
MW312.32 g/mol
LogP0.40
Rot. Bonds6

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

ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate (PubChem CID 10913965) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
PubChem CID10913965
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Nameethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
SMILESC#CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CC(=O)OCC
InChIInChI=1S/C15H20O7/c1-5-7-19-12-11(9(16)8-10(17)18-6-2)20-14-13(12)21-15(3,4)22-14/h1,11-14H,6-8H2,2-4H3/t11-,12+,13-,14-/m1/s1
InChIKeyQUAKTKZUVYGCRX-XJFOESAGSA-N
XLogP0.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate with MolForge

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Related Compounds

ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 147251271
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 158448016
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethanone
CID 25189300
1-[(3aR,5S,6R,6aR)-6-but-2-ynoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-one
CID 46243605
1-[(3aR,5S,6R,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 13454068
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51032932
ethyl 2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylamino]acetate
CID 10712532
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(naphthalen-1-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-one
CID 70479835
(3aR,5S,6R,6aR)-6-[[3,5-bis[[(3aR,5S,6R,6aR)-5-carboxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 10985453
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate (CID 10913965) is ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate is C#CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
The InChIKey is QUAKTKZUVYGCRX-XJFOESAGSA-N. The full InChI is InChI=1S/C15H20O7/c1-5-7-19-12-11(9(16)8-10(17)18-6-2)20-14-13(12)21-15(3,4)22-14/h1,11-14H,6-8H2,2-4H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate?
ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate has a molecular weight of 312.32 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-prop-2-ynoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate is sourced from PubChem (CID 10913965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).