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

C15H22O6 — CID 10469966

IUPACethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C15H22O6/c1-5-18-12(17)7-6-11-10(8-9(2)16)13-14(19-11)21-15(3,4)20-13/h6-7,10-11,13-14H,5,8H2,1-4H3/b7-6+/t10-,11-,13-,14-/m1/s1
InChIKeyWEUHMZOOMAALSC-GHTJFICDSA-N
MW298.34 g/mol
LogP1.58
Rot. Bonds5

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

ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate (PubChem CID 10469966) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
PubChem CID10469966
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Nameethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C15H22O6/c1-5-18-12(17)7-6-11-10(8-9(2)16)13-14(19-11)21-15(3,4)20-13/h6-7,10-11,13-14H,5,8H2,1-4H3/b7-6+/t10-,11-,13-,14-/m1/s1
InChIKeyWEUHMZOOMAALSC-GHTJFICDSA-N
XLogP1.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate (CID 10469966) is ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O.
What is the InChIKey of ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
The InChIKey is WEUHMZOOMAALSC-GHTJFICDSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-18-12(17)7-6-11-10(8-9(2)16)13-14(19-11)21-15(3,4)20-13/h6-7,10-11,13-14H,5,8H2,1-4H3/b7-6+/t10-,11-,13-,14-/m1/s1.
What are the key properties of ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 10469966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).