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

C9H12O5 — CID 137332162

IUPAC[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate
SMILESCC(=O)OCO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H12O5/c1-6(10)12-5-13-8-3-2-7-4-11-9(8)14-7/h2-3,7-9H,4-5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyNKVBRUGSBQOJGL-XHNCKOQMSA-N
MW200.19 g/mol
LogP0.20
Rot. Bonds3

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

[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate (PubChem CID 137332162) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate.

Molecular Properties

Compound Name[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate
PubChem CID137332162
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate
SMILESCC(=O)OCO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H12O5/c1-6(10)12-5-13-8-3-2-7-4-11-9(8)14-7/h2-3,7-9H,4-5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyNKVBRUGSBQOJGL-XHNCKOQMSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
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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]oxymethyl acetate?
The IUPAC name of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate (CID 137332162) is [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate.
What is the SMILES notation for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate?
The canonical SMILES for [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate is CC(=O)OCO[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]oxymethyl acetate?
The InChIKey is NKVBRUGSBQOJGL-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(10)12-5-13-8-3-2-7-4-11-9(8)14-7/h2-3,7-9H,4-5H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of [(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate?
[(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]oxymethyl acetate has a molecular weight of 200.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]oxymethyl acetate is sourced from PubChem (CID 137332162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).