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

C12H18O5 — CID 71210829

IUPACethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC[C@@H]2OC(C)(C)OC21
InChIInChI=1S/C12H18O5/c1-4-14-10(13)6-5-8-11-9(7-15-8)16-12(2,3)17-11/h5-6,8-9,11H,4,7H2,1-3H3/b6-5+/t8-,9+,11?/m1/s1
InChIKeyKQBUINNQVJWKIC-HCDPCWDTSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds3

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

ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate (PubChem CID 71210829) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
PubChem CID71210829
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1OC[C@@H]2OC(C)(C)OC21
InChIInChI=1S/C12H18O5/c1-4-14-10(13)6-5-8-11-9(7-15-8)16-12(2,3)17-11/h5-6,8-9,11H,4,7H2,1-3H3/b6-5+/t8-,9+,11?/m1/s1
InChIKeyKQBUINNQVJWKIC-HCDPCWDTSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate (CID 71210829) is ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1OC[C@@H]2OC(C)(C)OC21.
What is the InChIKey of ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate?
The InChIKey is KQBUINNQVJWKIC-HCDPCWDTSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-14-10(13)6-5-8-11-9(7-15-8)16-12(2,3)17-11/h5-6,8-9,11H,4,7H2,1-3H3/b6-5+/t8-,9+,11?/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate is sourced from PubChem (CID 71210829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).