methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate

C9H12O5 — CID 26342989

IUPACmethyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H12O5/c1-11-8(10)5-12-7-3-2-6-4-13-9(7)14-6/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyWTGGVCDEXOFECV-ACLDMZEESA-N
MW200.19 g/mol
LogP-0.14
Rot. Bonds3

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

methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate (PubChem CID 26342989) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate
PubChem CID26342989
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namemethyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate
SMILESCOC(=O)CO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H12O5/c1-11-8(10)5-12-7-3-2-6-4-13-9(7)14-6/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyWTGGVCDEXOFECV-ACLDMZEESA-N
XLogP-0.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate (CID 26342989) is methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate is COC(=O)CO[C@H]1C=C[C@H]2CO[C@@H]1O2.
What is the InChIKey of methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate?
The InChIKey is WTGGVCDEXOFECV-ACLDMZEESA-N. The full InChI is InChI=1S/C9H12O5/c1-11-8(10)5-12-7-3-2-6-4-13-9(7)14-6/h2-3,6-7,9H,4-5H2,1H3/t6-,7-,9+/m0/s1.
What are the key properties of methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate?
methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate has a molecular weight of 200.19 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxy]acetate is sourced from PubChem (CID 26342989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).