(1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

C9H12O3 — CID 91355017

IUPAC(1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILESC=CC[C@@H]1C2CO[C@H](O2)C2O[C@@H]21
InChIInChI=1S/C9H12O3/c1-2-3-5-6-4-10-9(11-6)8-7(5)12-8/h2,5-9H,1,3-4H2/t5-,6?,7-,8?,9-/m1/s1
InChIKeyQZXPSSCKYRQNRU-PQUCKBFBSA-N
MW168.19 g/mol
LogP0.70
Rot. Bonds2

About (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane

(1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (PubChem CID 91355017) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
PubChem CID91355017
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
SMILESC=CC[C@@H]1C2CO[C@H](O2)C2O[C@@H]21
InChIInChI=1S/C9H12O3/c1-2-3-5-6-4-10-9(11-6)8-7(5)12-8/h2,5-9H,1,3-4H2/t5-,6?,7-,8?,9-/m1/s1
InChIKeyQZXPSSCKYRQNRU-PQUCKBFBSA-N
XLogP0.70
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane (CID 91355017) is (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is C=CC[C@@H]1C2CO[C@H](O2)C2O[C@@H]21.
What is the InChIKey of (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
The InChIKey is QZXPSSCKYRQNRU-PQUCKBFBSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-5-6-4-10-9(11-6)8-7(5)12-8/h2,5-9H,1,3-4H2/t5-,6?,7-,8?,9-/m1/s1.
What are the key properties of (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane?
(1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane has a molecular weight of 168.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-5-prop-2-enyl-3,8,9-trioxatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 91355017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).