(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene

C11H16O4 — CID 11031146

IUPAC(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene
SMILESCOC1C[C@@H]2C=C[C@@H]3C(OC)O[C@H](O1)[C@@H]32
InChIInChI=1S/C11H16O4/c1-12-8-5-6-3-4-7-9(6)11(14-8)15-10(7)13-2/h3-4,6-11H,5H2,1-2H3/t6-,7-,8?,9+,10?,11-/m0/s1
InChIKeyGMKGCRISXUVRDK-HMCILURBSA-N
MW212.24 g/mol
LogP1.13
Rot. Bonds2

About (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene

(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene (PubChem CID 11031146) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene.

Molecular Properties

Compound Name(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene
PubChem CID11031146
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene
SMILESCOC1C[C@@H]2C=C[C@@H]3C(OC)O[C@H](O1)[C@@H]32
InChIInChI=1S/C11H16O4/c1-12-8-5-6-3-4-7-9(6)11(14-8)15-10(7)13-2/h3-4,6-11H,5H2,1-2H3/t6-,7-,8?,9+,10?,11-/m0/s1
InChIKeyGMKGCRISXUVRDK-HMCILURBSA-N
XLogP1.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
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 (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene?
The IUPAC name of (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene (CID 11031146) is (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene.
What is the SMILES notation for (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene?
The canonical SMILES for (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene is COC1C[C@@H]2C=C[C@@H]3C(OC)O[C@H](O1)[C@@H]32.
What is the InChIKey of (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene?
The InChIKey is GMKGCRISXUVRDK-HMCILURBSA-N. The full InChI is InChI=1S/C11H16O4/c1-12-8-5-6-3-4-7-9(6)11(14-8)15-10(7)13-2/h3-4,6-11H,5H2,1-2H3/t6-,7-,8?,9+,10?,11-/m0/s1.
What are the key properties of (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene?
(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene has a molecular weight of 212.24 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene is sourced from PubChem (CID 11031146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).