(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C11H12O6 — CID 98525273

IUPAC(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@]2(C2OCCO2)O1
InChIInChI=1S/C11H12O6/c12-8-6-5-1-2-11(17-5,7(6)9(13)16-8)10-14-3-4-15-10/h5-7,10H,1-4H2/t5-,6-,7+,11+/m1/s1
InChIKeyOZDFFVFBEAMTHZ-MNRJBDMISA-N
MW240.21 g/mol
LogP-0.39
Rot. Bonds1

About (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98525273) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98525273
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@]2(C2OCCO2)O1
InChIInChI=1S/C11H12O6/c12-8-6-5-1-2-11(17-5,7(6)9(13)16-8)10-14-3-4-15-10/h5-7,10H,1-4H2/t5-,6-,7+,11+/m1/s1
InChIKeyOZDFFVFBEAMTHZ-MNRJBDMISA-N
XLogP-0.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98525273) is (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@]2(C2OCCO2)O1.
What is the InChIKey of (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OZDFFVFBEAMTHZ-MNRJBDMISA-N. The full InChI is InChI=1S/C11H12O6/c12-8-6-5-1-2-11(17-5,7(6)9(13)16-8)10-14-3-4-15-10/h5-7,10H,1-4H2/t5-,6-,7+,11+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 240.21 g/mol, XLogP of -0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-1-(1,3-dioxolan-2-yl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98525273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).