ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

C12H18O6 — CID 166449037

IUPACethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O6/c1-4-15-8(13)6-5-7-9-10(11(14)16-7)18-12(2,3)17-9/h5-7,9-11,14H,4H2,1-3H3/b6-5+/t7-,9-,10-,11+/m1/s1
InChIKeyUORLTSATFFTHOY-ZSQALSEESA-N
MW258.27 g/mol
LogP0.34
Rot. Bonds3

About ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (PubChem CID 166449037) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
PubChem CID166449037
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H18O6/c1-4-15-8(13)6-5-7-9-10(11(14)16-7)18-12(2,3)17-9/h5-7,9-11,14H,4H2,1-3H3/b6-5+/t7-,9-,10-,11+/m1/s1
InChIKeyUORLTSATFFTHOY-ZSQALSEESA-N
XLogP0.34
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-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,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (CID 166449037) is ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The InChIKey is UORLTSATFFTHOY-ZSQALSEESA-N. The full InChI is InChI=1S/C12H18O6/c1-4-15-8(13)6-5-7-9-10(11(14)16-7)18-12(2,3)17-9/h5-7,9-11,14H,4H2,1-3H3/b6-5+/t7-,9-,10-,11+/m1/s1.
What are the key properties of ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 166449037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).