(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene

C9H12O2 — CID 95565085

IUPAC(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene
SMILESC1=CC[C@H]2O[C@@H]2C[C@H]2O[C@H]2C1
InChIInChI=1S/C9H12O2/c1-2-4-7-9(11-7)5-8-6(3-1)10-8/h1-2,6-9H,3-5H2/t6-,7+,8-,9-/m1/s1
InChIKeyPNZQGPVRPNZJNS-BZNPZCIMSA-N
MW152.19 g/mol
LogP1.26
Rot. Bonds

About (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene

(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene (PubChem CID 95565085) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene.

Molecular Properties

Compound Name(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene
PubChem CID95565085
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene
SMILESC1=CC[C@H]2O[C@@H]2C[C@H]2O[C@H]2C1
InChIInChI=1S/C9H12O2/c1-2-4-7-9(11-7)5-8-6(3-1)10-8/h1-2,6-9H,3-5H2/t6-,7+,8-,9-/m1/s1
InChIKeyPNZQGPVRPNZJNS-BZNPZCIMSA-N
XLogP1.26
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene?
The IUPAC name of (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene (CID 95565085) is (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene.
What is the SMILES notation for (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene?
The canonical SMILES for (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene is C1=CC[C@H]2O[C@@H]2C[C@H]2O[C@H]2C1.
What is the InChIKey of (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene?
The InChIKey is PNZQGPVRPNZJNS-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-4-7-9(11-7)5-8-6(3-1)10-8/h1-2,6-9H,3-5H2/t6-,7+,8-,9-/m1/s1.
What are the key properties of (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene?
(1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene has a molecular weight of 152.19 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,10R)-4,11-dioxatricyclo[8.1.0.03,5]undec-7-ene is sourced from PubChem (CID 95565085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).