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

C13H20O6 — CID 10635888

IUPACethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-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](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-5-16-9(14)7-6-8-10-11(12(15-4)17-8)19-13(2,3)18-10/h6-8,10-12H,5H2,1-4H3/b7-6+/t8-,10-,11-,12-/m1/s1
InChIKeyZXJAWKZCJZLGRJ-YWWOFCTPSA-N
MW272.30 g/mol
LogP1.00
Rot. Bonds4

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

ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (PubChem CID 10635888) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-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,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
PubChem CID10635888
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-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](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H20O6/c1-5-16-9(14)7-6-8-10-11(12(15-4)17-8)19-13(2,3)18-10/h6-8,10-12H,5H2,1-4H3/b7-6+/t8-,10-,11-,12-/m1/s1
InChIKeyZXJAWKZCJZLGRJ-YWWOFCTPSA-N
XLogP1.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.00
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,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-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,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (CID 10635888) is ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-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,4R,6R,6aR)-4-methoxy-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,4R,6R,6aR)-4-methoxy-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](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The InChIKey is ZXJAWKZCJZLGRJ-YWWOFCTPSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-16-9(14)7-6-8-10-11(12(15-4)17-8)19-13(2,3)18-10/h6-8,10-12H,5H2,1-4H3/b7-6+/t8-,10-,11-,12-/m1/s1.
What are the key properties of ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 10635888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).