(1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol

C8H12O4 — CID 86715432

IUPAC(1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
SMILESC=C[C@@H]1[C@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C8H12O4/c1-2-4-6(9)5-3-11-8(12-5)7(4)10/h2,4-10H,1,3H2/t4-,5+,6-,7-,8+/m0/s1
InChIKeyZUNVEDJYHBOGRD-GWVFRZDISA-N
MW172.18 g/mol
LogP-0.73
Rot. Bonds1

About (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol

(1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol (PubChem CID 86715432) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
PubChem CID86715432
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
SMILESC=C[C@@H]1[C@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C8H12O4/c1-2-4-6(9)5-3-11-8(12-5)7(4)10/h2,4-10H,1,3H2/t4-,5+,6-,7-,8+/m0/s1
InChIKeyZUNVEDJYHBOGRD-GWVFRZDISA-N
XLogP-0.73
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The IUPAC name of (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol (CID 86715432) is (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol.
What is the SMILES notation for (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The canonical SMILES for (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol is C=C[C@@H]1[C@H](O)[C@@H]2OC[C@@H](O2)[C@H]1O.
What is the InChIKey of (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
The InChIKey is ZUNVEDJYHBOGRD-GWVFRZDISA-N. The full InChI is InChI=1S/C8H12O4/c1-2-4-6(9)5-3-11-8(12-5)7(4)10/h2,4-10H,1,3H2/t4-,5+,6-,7-,8+/m0/s1.
What are the key properties of (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol?
(1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol has a molecular weight of 172.18 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R)-3-ethenyl-6,8-dioxabicyclo[3.2.1]octane-2,4-diol is sourced from PubChem (CID 86715432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).