(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde

C14H20O3 — CID 139114496

IUPAC(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde
SMILESCC1(C)COC2(C=C3CCC[C@H]3[C@@H]2C=O)OC1
InChIInChI=1S/C14H20O3/c1-13(2)8-16-14(17-9-13)6-10-4-3-5-11(10)12(14)7-15/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyLFUWWYYUILSMSZ-NEPJUHHUSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds1

About (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde

(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 139114496) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID139114496
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde
SMILESCC1(C)COC2(C=C3CCC[C@H]3[C@@H]2C=O)OC1
InChIInChI=1S/C14H20O3/c1-13(2)8-16-14(17-9-13)6-10-4-3-5-11(10)12(14)7-15/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyLFUWWYYUILSMSZ-NEPJUHHUSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde
CID 10680548
2-[(1R,7S,7aS)-7-[(Z)-4-(methoxymethoxy)-3-methylbut-2-enyl]-4,7-dimethyl-3,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]acetaldehyde
CID 60153154

Frequently Asked Questions

What is the IUPAC name of (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde (CID 139114496) is (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde is CC1(C)COC2(C=C3CCC[C@H]3[C@@H]2C=O)OC1.
What is the InChIKey of (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde?
The InChIKey is LFUWWYYUILSMSZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)8-16-14(17-9-13)6-10-4-3-5-11(10)12(14)7-15/h6-7,11-12H,3-5,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde?
(1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,2'-4,5,6,6a-tetrahydro-1H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 139114496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).