(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

C13H14O3 — CID 98083900

IUPAC(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
SMILESO=C1[C@@H]2[C@H]3[C@@H]4C[C@H]5[C@H]3[C@H]2C2(OCCO2)[C@@H]5[C@@H]14
InChIInChI=1S/C13H14O3/c14-12-8-4-3-5-7-6(4)9(12)11(7)13(10(5)8)15-1-2-16-13/h4-11H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+/m0/s1
InChIKeyCBWMOBFPWMOJKZ-OFXHZCFCSA-N
MW218.25 g/mol
LogP0.69
Rot. Bonds

About (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

(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 (PubChem CID 98083900) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98083900
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(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
SMILESO=C1[C@@H]2[C@H]3[C@@H]4C[C@H]5[C@H]3[C@H]2C2(OCCO2)[C@@H]5[C@@H]14
InChIInChI=1S/C13H14O3/c14-12-8-4-3-5-7-6(4)9(12)11(7)13(10(5)8)15-1-2-16-13/h4-11H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+/m0/s1
InChIKeyCBWMOBFPWMOJKZ-OFXHZCFCSA-N
XLogP0.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@H]3[C@@H]4C[C@H]5[C@H]3[C@H]2C2(OCCO2)[C@@H]5[C@@H]14.
What is the InChIKey of (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?
The InChIKey is CBWMOBFPWMOJKZ-OFXHZCFCSA-N. The full InChI is InChI=1S/C13H14O3/c14-12-8-4-3-5-7-6(4)9(12)11(7)13(10(5)8)15-1-2-16-13/h4-11H,1-3H2/t4-,5-,6-,7+,8-,9+,10-,11+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 218.25 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98083900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).