(1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene

C9H12O4 — CID 11789885

IUPAC(1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2OO1
InChIInChI=1S/C9H12O4/c1-9(2)10-7-5-3-4-6(13-12-5)8(7)11-9/h3-8H,1-2H3/t5-,6+,7+,8-
InChIKeyPYIXJBDYFFHTSP-SOSBWXJGSA-N
MW184.19 g/mol
LogP0.78
Rot. Bonds

About (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene

(1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene (PubChem CID 11789885) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
PubChem CID11789885
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2OO1
InChIInChI=1S/C9H12O4/c1-9(2)10-7-5-3-4-6(13-12-5)8(7)11-9/h3-8H,1-2H3/t5-,6+,7+,8-
InChIKeyPYIXJBDYFFHTSP-SOSBWXJGSA-N
XLogP0.78
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
The IUPAC name of (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene (CID 11789885) is (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene.
What is the SMILES notation for (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
The canonical SMILES for (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C=C[C@H]2OO1.
What is the InChIKey of (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
The InChIKey is PYIXJBDYFFHTSP-SOSBWXJGSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)10-7-5-3-4-6(13-12-5)8(7)11-9/h3-8H,1-2H3/t5-,6+,7+,8-.
What are the key properties of (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene?
(1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene has a molecular weight of 184.19 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4,4-dimethyl-3,5,8,9-tetraoxatricyclo[5.2.2.02,6]undec-10-ene is sourced from PubChem (CID 11789885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).