(1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one

C12H12O4 — CID 102018789

IUPAC(1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one
SMILESO=C1[C@H]2[C@@H]([C@H]3O[C@@H]13)[C@H]1C=C[C@@H]2C12OCCO2
InChIInChI=1S/C12H12O4/c13-9-7-5-1-2-6(8(7)10-11(9)16-10)12(5)14-3-4-15-12/h1-2,5-8,10-11H,3-4H2/t5-,6+,7+,8-,10+,11-/m0/s1
InChIKeyPGTJQDPPHXHNIC-YVSOORSISA-N
MW220.22 g/mol
LogP0.13
Rot. Bonds

About (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one

(1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one (PubChem CID 102018789) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one.

Molecular Properties

Compound Name(1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one
PubChem CID102018789
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one
SMILESO=C1[C@H]2[C@@H]([C@H]3O[C@@H]13)[C@H]1C=C[C@@H]2C12OCCO2
InChIInChI=1S/C12H12O4/c13-9-7-5-1-2-6(8(7)10-11(9)16-10)12(5)14-3-4-15-12/h1-2,5-8,10-11H,3-4H2/t5-,6+,7+,8-,10+,11-/m0/s1
InChIKeyPGTJQDPPHXHNIC-YVSOORSISA-N
XLogP0.13
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one with MolForge

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Related Compounds

(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786
(1'R,2'R,3'S,5'S,6'S,7'R,9'S,10'S)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 98083900
[(1'S,2'R,3'S,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
CID 98164151
[(1'R,2'R,3'R,6'S,7'S)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl] acetate
CID 10955892
2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid
CID 125035343
(1S,2R,4R,6R)-3-oxatricyclo[4.3.0.02,4]non-7-en-5-one
CID 25138563
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
(1'S,3'S,5'S,7'S)-spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 98164014
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
spiro[1,3-dioxolane-2,6'-tricyclo[5.1.0.03,5]octane]-2'-one
CID 90482556
CID 125035456
CID 125035456

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one?
The IUPAC name of (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one (CID 102018789) is (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one.
What is the SMILES notation for (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one?
The canonical SMILES for (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one is O=C1[C@H]2[C@@H]([C@H]3O[C@@H]13)[C@H]1C=C[C@@H]2C12OCCO2.
What is the InChIKey of (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one?
The InChIKey is PGTJQDPPHXHNIC-YVSOORSISA-N. The full InChI is InChI=1S/C12H12O4/c13-9-7-5-1-2-6(8(7)10-11(9)16-10)12(5)14-3-4-15-12/h1-2,5-8,10-11H,3-4H2/t5-,6+,7+,8-,10+,11-/m0/s1.
What are the key properties of (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one?
(1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one has a molecular weight of 220.22 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'R,5'R,7'S,8'S)-spiro[1,3-dioxolane-2,11'-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene]-6'-one is sourced from PubChem (CID 102018789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).