[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate

C9H10O4 — CID 138981935

IUPAC[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H10O4/c1-2-8(10)13-7-4-3-6-5-11-9(7)12-6/h2-4,6-7,9H,1,5H2/t6-,7-,9+/m0/s1
InChIKeyXGLZIWBNBIQFOA-ACLDMZEESA-N
MW182.17 g/mol
LogP0.40
Rot. Bonds2

About [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate

[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate (PubChem CID 138981935) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate
PubChem CID138981935
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H10O4/c1-2-8(10)13-7-4-3-6-5-11-9(7)12-6/h2-4,6-7,9H,1,5H2/t6-,7-,9+/m0/s1
InChIKeyXGLZIWBNBIQFOA-ACLDMZEESA-N
XLogP0.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate?
The IUPAC name of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate (CID 138981935) is [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate?
The canonical SMILES for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate is C=CC(=O)O[C@H]1C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate?
The InChIKey is XGLZIWBNBIQFOA-ACLDMZEESA-N. The full InChI is InChI=1S/C9H10O4/c1-2-8(10)13-7-4-3-6-5-11-9(7)12-6/h2-4,6-7,9H,1,5H2/t6-,7-,9+/m0/s1.
What are the key properties of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate?
[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate has a molecular weight of 182.17 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl] prop-2-enoate is sourced from PubChem (CID 138981935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).