ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate

C15H24O5 — CID 59638518

IUPACethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O5/c1-7-15(10(4)12(16)17-8-2)9(3)11-13(20-15)19-14(5,6)18-11/h9,11,13H,4,7-8H2,1-3,5-6H3/t9-,11-,13+,15+/m1/s1
InChIKeyPAZSIYDNCLZCSP-RNKJKDHYSA-N
MW284.35 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate

ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate (PubChem CID 59638518) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
PubChem CID59638518
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H24O5/c1-7-15(10(4)12(16)17-8-2)9(3)11-13(20-15)19-14(5,6)18-11/h9,11,13H,4,7-8H2,1-3,5-6H3/t9-,11-,13+,15+/m1/s1
InChIKeyPAZSIYDNCLZCSP-RNKJKDHYSA-N
XLogP2.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate (CID 59638518) is ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
The InChIKey is PAZSIYDNCLZCSP-RNKJKDHYSA-N. The full InChI is InChI=1S/C15H24O5/c1-7-15(10(4)12(16)17-8-2)9(3)11-13(20-15)19-14(5,6)18-11/h9,11,13H,4,7-8H2,1-3,5-6H3/t9-,11-,13+,15+/m1/s1.
What are the key properties of ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate?
ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate has a molecular weight of 284.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,5S,6R,6aR)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoate is sourced from PubChem (CID 59638518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).