(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

C13H13IO3 — CID 24851315

IUPAC(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
SMILESO=C1C(I)=CC2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H13IO3/c14-9-6-13(16-3-4-17-13)11-8-2-1-7(5-8)10(11)12(9)15/h1-2,6-8,10-11H,3-5H2/t7-,8+,10-,11+/m1/s1
InChIKeyBLGMCYMBEVKXNG-MKHNBGRSSA-N
MW344.15 g/mol
LogP2.07
Rot. Bonds

About (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

(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 (PubChem CID 24851315) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24851315
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Name(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
SMILESO=C1C(I)=CC2(OCCO2)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H13IO3/c14-9-6-13(16-3-4-17-13)11-8-2-1-7(5-8)10(11)12(9)15/h1-2,6-8,10-11H,3-5H2/t7-,8+,10-,11+/m1/s1
InChIKeyBLGMCYMBEVKXNG-MKHNBGRSSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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,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
(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
(2R,2'R,7'S)-spiro[oxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 101188677
(2S,2'R,7'S)-spiro[oxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 101188681
(1'S,2R,2'R,7'S,8'R)-spiro[oxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 101227643
(1'R,2R,2'S,7'R,8'S)-spiro[oxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 101235200
(1'R,2'S,7'R,8'S)-5'-iodospiro[1,3-dioxolane-2,3'-tricyclo[6.2.1.02,7]undeca-4,9-diene]
CID 101565547
(1'R,2'S,7'R,8'S)-4'-iodospiro[1,3-dioxolane-2,3'-tricyclo[6.2.1.02,7]undeca-4,9-diene]
CID 101565551
(1'R,2R,2'R,7'S,8'S)-spiro[oxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one
CID 102356327

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(I)=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)-4'-iodospiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one?
The InChIKey is BLGMCYMBEVKXNG-MKHNBGRSSA-N. The full InChI is InChI=1S/C13H13IO3/c14-9-6-13(16-3-4-17-13)11-8-2-1-7(5-8)10(11)12(9)15/h1-2,6-8,10-11H,3-5H2/t7-,8+,10-,11+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.15 g/mol, XLogP of 2.07, 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)-4'-iodospiro[1,3-dioxolane-2,6'-tricyclo[6.2.1.02,7]undeca-4,9-diene]-3'-one is sourced from PubChem (CID 24851315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).