(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione

C11H12O5 — CID 14781082

IUPAC(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C2(C1)OCCO2
InChIInChI=1S/C11H12O5/c12-9-7-5-3-6(8(7)10(13)16-9)11(4-5)14-1-2-15-11/h5-8H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyWWWJYBBPKRXBRV-OOJXKGFFSA-N
MW224.21 g/mol
LogP0.09
Rot. Bonds

About (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione

(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione (PubChem CID 14781082) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione.

Molecular Properties

Compound Name(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
PubChem CID14781082
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C2(C1)OCCO2
InChIInChI=1S/C11H12O5/c12-9-7-5-3-6(8(7)10(13)16-9)11(4-5)14-1-2-15-11/h5-8H,1-4H2/t5-,6-,7+,8-/m1/s1
InChIKeyWWWJYBBPKRXBRV-OOJXKGFFSA-N
XLogP0.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione?
The IUPAC name of (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione (CID 14781082) is (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione.
What is the SMILES notation for (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione?
The canonical SMILES for (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C[C@H]2C2(C1)OCCO2.
What is the InChIKey of (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione?
The InChIKey is WWWJYBBPKRXBRV-OOJXKGFFSA-N. The full InChI is InChI=1S/C11H12O5/c12-9-7-5-3-6(8(7)10(13)16-9)11(4-5)14-1-2-15-11/h5-8H,1-4H2/t5-,6-,7+,8-/m1/s1.
What are the key properties of (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione?
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione has a molecular weight of 224.21 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione is sourced from PubChem (CID 14781082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).