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

C17H26O6 — CID 10019278

IUPACethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C17H26O6/c1-5-20-14(19)9-7-6-8-13-12(10-11(2)18)15-16(21-13)23-17(3,4)22-15/h7,9,12-13,15-16H,5-6,8,10H2,1-4H3/b9-7+/t12-,13-,15-,16-/m1/s1
InChIKeyAZMFKBSSUOTEQU-HFSQYFGHSA-N
MW326.39 g/mol
LogP2.36
Rot. Bonds7

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

ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate (PubChem CID 10019278) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate
PubChem CID10019278
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nameethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O
InChIInChI=1S/C17H26O6/c1-5-20-14(19)9-7-6-8-13-12(10-11(2)18)15-16(21-13)23-17(3,4)22-15/h7,9,12-13,15-16H,5-6,8,10H2,1-4H3/b9-7+/t12-,13-,15-,16-/m1/s1
InChIKeyAZMFKBSSUOTEQU-HFSQYFGHSA-N
XLogP2.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate (CID 10019278) is ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate is CCOC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(C)=O.
What is the InChIKey of ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
The InChIKey is AZMFKBSSUOTEQU-HFSQYFGHSA-N. The full InChI is InChI=1S/C17H26O6/c1-5-20-14(19)9-7-6-8-13-12(10-11(2)18)15-16(21-13)23-17(3,4)22-15/h7,9,12-13,15-16H,5-6,8,10H2,1-4H3/b9-7+/t12-,13-,15-,16-/m1/s1.
What are the key properties of ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate has a molecular weight of 326.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(2-oxopropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate is sourced from PubChem (CID 10019278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).