(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one

C13H14O3 — CID 101062127

IUPAC(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
SMILESO=C1C=CC2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O3/c14-10-3-4-13(15-5-6-16-13)12-9-2-1-8(7-9)11(10)12/h1-4,8-9,11-12H,5-7H2/t8-,9+,11+,12+/m1/s1
InChIKeyBYTKDAOGWRKUDT-QCZKYFFMSA-N
MW218.25 g/mol
LogP1.31
Rot. Bonds

About (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one

(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one (PubChem CID 101062127) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one.

Molecular Properties

Compound Name(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
PubChem CID101062127
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
SMILESO=C1C=CC2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H14O3/c14-10-3-4-13(15-5-6-16-13)12-9-2-1-8(7-9)11(10)12/h1-4,8-9,11-12H,5-7H2/t8-,9+,11+,12+/m1/s1
InChIKeyBYTKDAOGWRKUDT-QCZKYFFMSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1'S,2'R,7'S,8'R)-4'-iodospiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 24851315
(1'R,2'S,7'S,8'S)-4'-iodospiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 163456935
(1R,2S,6S,7R,8S)-6-(methoxymethoxy)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 10262902
(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
CID 10358408
[(1R,3R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 10987732
(1'S,2'R,5R,7'S,8'R)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
CID 11160572
[(1R,2S,3R,7R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 11378972
(1'R,2'R,6'R,7'S)-spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]-2'-carbaldehyde
CID 11820670
(1'R,2'R,5R,7'S,8'S)-spiro[oxolane-5,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-2,3'-dione
CID 12079681
(1'R,2'S,7'R,8'S)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 15448600
(1'S,2'R,9'S,10'R)-spiro[1,3-dioxolane-2,5'-tetracyclo[8.2.1.02,9.04,7]trideca-4(7),11-diene]-3',8'-dione
CID 15741812
[(1R,8S)-6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl] acetate
CID 42621275

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The IUPAC name of (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one (CID 101062127) is (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one.
What is the SMILES notation for (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The canonical SMILES for (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one is O=C1C=CC2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The InChIKey is BYTKDAOGWRKUDT-QCZKYFFMSA-N. The full InChI is InChI=1S/C13H14O3/c14-10-3-4-13(15-5-6-16-13)12-9-2-1-8(7-9)11(10)12/h1-4,8-9,11-12H,5-7H2/t8-,9+,11+,12+/m1/s1.
What are the key properties of (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
(1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one has a molecular weight of 218.25 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,7'S,8'R)-spiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one is sourced from PubChem (CID 101062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).