(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

C11H12O5 — CID 23259973

IUPAC(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@@]2(C2OCCO2)O1
InChIInChI=1S/C11H12O5/c12-9-8-6(5-15-9)11(2-1-7(8)16-11)10-13-3-4-14-10/h1-2,6-8,10H,3-5H2/t6-,7+,8+,11-/m1/s1
InChIKeyHSJXFOBXIZRGBM-OFHVYEONSA-N
MW224.21 g/mol
LogP-0.14
Rot. Bonds1

About (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 23259973) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID23259973
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESO=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@@]2(C2OCCO2)O1
InChIInChI=1S/C11H12O5/c12-9-8-6(5-15-9)11(2-1-7(8)16-11)10-13-3-4-14-10/h1-2,6-8,10H,3-5H2/t6-,7+,8+,11-/m1/s1
InChIKeyHSJXFOBXIZRGBM-OFHVYEONSA-N
XLogP-0.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 23259973) is (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is O=C1OC[C@@H]2[C@H]1[C@@H]1C=C[C@@]2(C2OCCO2)O1.
What is the InChIKey of (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is HSJXFOBXIZRGBM-OFHVYEONSA-N. The full InChI is InChI=1S/C11H12O5/c12-9-8-6(5-15-9)11(2-1-7(8)16-11)10-13-3-4-14-10/h1-2,6-8,10H,3-5H2/t6-,7+,8+,11-/m1/s1.
What are the key properties of (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 224.21 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-7-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 23259973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).