(1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one

C14H18O3 — CID 10955493

IUPAC(1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one
SMILESCC1(C)C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12OCCO2
InChIInChI=1S/C14H18O3/c1-13(2)7-8-9-3-4-10(11(8)12(13)15)14(9)16-5-6-17-14/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyURNFODAAIAKGJM-LMLFDSFASA-N
MW234.29 g/mol
LogP1.78
Rot. Bonds

About (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one

(1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one (PubChem CID 10955493) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one.

Molecular Properties

Compound Name(1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one
PubChem CID10955493
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one
SMILESCC1(C)C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12OCCO2
InChIInChI=1S/C14H18O3/c1-13(2)7-8-9-3-4-10(11(8)12(13)15)14(9)16-5-6-17-14/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11-/m1/s1
InChIKeyURNFODAAIAKGJM-LMLFDSFASA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
The IUPAC name of (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one (CID 10955493) is (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one.
What is the SMILES notation for (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
The canonical SMILES for (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one is CC1(C)C[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12OCCO2.
What is the InChIKey of (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
The InChIKey is URNFODAAIAKGJM-LMLFDSFASA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)7-8-9-3-4-10(11(8)12(13)15)14(9)16-5-6-17-14/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of (1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one?
(1'R,2'R,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one has a molecular weight of 234.29 g/mol, XLogP of 1.78, 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,6'S,7'S)-4',4'-dimethylspiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]dec-8-ene]-3'-one is sourced from PubChem (CID 10955493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).