(1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene

C9H12O3 — CID 10702253

IUPAC(1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
SMILESC=CCO[C@H]1C=C[C@@H]2OC[C@H]1O2
InChIInChI=1S/C9H12O3/c1-2-5-10-7-3-4-9-11-6-8(7)12-9/h2-4,7-9H,1,5-6H2/t7-,8+,9+/m0/s1
InChIKeyONFZNYDHOICXBU-DJLDLDEBSA-N
MW168.19 g/mol
LogP0.87
Rot. Bonds3

About (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene

(1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene (PubChem CID 10702253) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene.

Molecular Properties

Compound Name(1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
PubChem CID10702253
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
SMILESC=CCO[C@H]1C=C[C@@H]2OC[C@H]1O2
InChIInChI=1S/C9H12O3/c1-2-5-10-7-3-4-9-11-6-8(7)12-9/h2-4,7-9H,1,5-6H2/t7-,8+,9+/m0/s1
InChIKeyONFZNYDHOICXBU-DJLDLDEBSA-N
XLogP0.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
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 (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The IUPAC name of (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene (CID 10702253) is (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene.
What is the SMILES notation for (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The canonical SMILES for (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene is C=CCO[C@H]1C=C[C@@H]2OC[C@H]1O2.
What is the InChIKey of (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
The InChIKey is ONFZNYDHOICXBU-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-5-10-7-3-4-9-11-6-8(7)12-9/h2-4,7-9H,1,5-6H2/t7-,8+,9+/m0/s1.
What are the key properties of (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene?
(1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene has a molecular weight of 168.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene is sourced from PubChem (CID 10702253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).