(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde

C17H25IO3 — CID 11761256

IUPAC(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
SMILESC=C(I)C[C@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C17H25IO3/c1-11(18)4-14-13(8-19)5-12-6-17(7-15(12)14)20-9-16(2,3)10-21-17/h8,12-15H,1,4-7,9-10H2,2-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyIYGGLXFYOIDJLP-GBJTYRQASA-N
MW404.29 g/mol
LogP3.96
Rot. Bonds3

About (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde

(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde (PubChem CID 11761256) has the molecular formula C17H25IO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde.

Molecular Properties

Compound Name(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
PubChem CID11761256
Molecular FormulaC17H25IO3
Molecular Weight404.29 g/mol
Exact Mass404.08
IUPAC Name(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
SMILESC=C(I)C[C@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C17H25IO3/c1-11(18)4-14-13(8-19)5-12-6-17(7-15(12)14)20-9-16(2,3)10-21-17/h8,12-15H,1,4-7,9-10H2,2-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyIYGGLXFYOIDJLP-GBJTYRQASA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde with MolForge

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Related Compounds

(1'S,3'aS,6'aR)-5,5-dimethyl-1'-(3-trimethylgermylbut-3-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 135049099
(1'S,2'S,3'aS,6'aR)-1'-(3-iodobut-3-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 11048026
(1'S,2'S,3'aS,6'aR)-5,5-dimethyl-1'-(2-trimethylstannylprop-2-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 11826337
(1R,3aR,6aS)-5',5'-dimethyl-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276487
(1S,3R,3aS,6aR)-5',5'-dimethyl-1,3-bis(prop-2-enyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 45276647
(1'S,2'S,3'aS,6'aR)-5,5-dimethyl-1'-(3-trimethylgermylbut-3-enyl)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde
CID 101994248

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde?
The IUPAC name of (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde (CID 11761256) is (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde.
What is the SMILES notation for (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde?
The canonical SMILES for (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde is C=C(I)C[C@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1C=O)OCC(C)(C)CO3.
What is the InChIKey of (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde?
The InChIKey is IYGGLXFYOIDJLP-GBJTYRQASA-N. The full InChI is InChI=1S/C17H25IO3/c1-11(18)4-14-13(8-19)5-12-6-17(7-15(12)14)20-9-16(2,3)10-21-17/h8,12-15H,1,4-7,9-10H2,2-3H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde?
(1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde has a molecular weight of 404.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'aS,6'aR)-1'-(2-iodoprop-2-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde is sourced from PubChem (CID 11761256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).