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

C6H8O3 — CID 11804774

IUPAC(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol
SMILESO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-7H,3H2/t4-,5-,6+/m0/s1
InChIKeyLPADRPJZOJHCDL-HCWXCVPCSA-N
MW128.13 g/mol
LogP-0.34
Rot. Bonds

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

(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol (PubChem CID 11804774) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol.

Molecular Properties

Compound Name(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol
PubChem CID11804774
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol
SMILESO[C@H]1C=C[C@H]2CO[C@@H]1O2
InChIInChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-7H,3H2/t4-,5-,6+/m0/s1
InChIKeyLPADRPJZOJHCDL-HCWXCVPCSA-N
XLogP-0.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol?
The IUPAC name of (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol (CID 11804774) is (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol.
What is the SMILES notation for (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol?
The canonical SMILES for (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol is 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-ol?
The InChIKey is LPADRPJZOJHCDL-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4-7H,3H2/t4-,5-,6+/m0/s1.
What are the key properties of (1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol?
(1S,4S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-ol has a molecular weight of 128.13 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 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-ol is sourced from PubChem (CID 11804774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).