(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

C18H27IO3 — CID 11048026

IUPAC(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
SMILESC=C(I)CC[C@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C18H27IO3/c1-12(19)4-5-15-14(9-20)6-13-7-18(8-16(13)15)21-10-17(2,3)11-22-18/h9,13-16H,1,4-8,10-11H2,2-3H3/t13-,14+,15+,16+/m0/s1
InChIKeyXHEQXBVUKXVVFT-ZJIFWQFVSA-N
MW418.32 g/mol
LogP4.35
Rot. Bonds4

About (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

(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 (PubChem CID 11048026) has the molecular formula C18H27IO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11048026
Molecular FormulaC18H27IO3
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Name(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
SMILESC=C(I)CC[C@H]1[C@@H]2CC3(C[C@@H]2C[C@@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C18H27IO3/c1-12(19)4-5-15-14(9-20)6-13-7-18(8-16(13)15)21-10-17(2,3)11-22-18/h9,13-16H,1,4-8,10-11H2,2-3H3/t13-,14+,15+,16+/m0/s1
InChIKeyXHEQXBVUKXVVFT-ZJIFWQFVSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.35
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'-(3-iodobut-3-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'-(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
(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'-(3-iodobut-3-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'-(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(I)CC[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'-(3-iodobut-3-enyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-carbaldehyde?
The InChIKey is XHEQXBVUKXVVFT-ZJIFWQFVSA-N. The full InChI is InChI=1S/C18H27IO3/c1-12(19)4-5-15-14(9-20)6-13-7-18(8-16(13)15)21-10-17(2,3)11-22-18/h9,13-16H,1,4-8,10-11H2,2-3H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.32 g/mol, XLogP of 4.35, 4 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'-(3-iodobut-3-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 11048026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).