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

C14H20O3 — CID 11042737

IUPAC(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
SMILESCC1(C)COC2(C[C@@H]3CC(C=O)=C[C@@H]3C2)OC1
InChIInChI=1S/C14H20O3/c1-13(2)8-16-14(17-9-13)5-11-3-10(7-15)4-12(11)6-14/h3,7,11-12H,4-6,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyRCDYKWMWACEZLJ-NEPJUHHUSA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds1

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

(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde (PubChem CID 11042737) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde.

Molecular Properties

Compound Name(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
PubChem CID11042737
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde
SMILESCC1(C)COC2(C[C@@H]3CC(C=O)=C[C@@H]3C2)OC1
InChIInChI=1S/C14H20O3/c1-13(2)8-16-14(17-9-13)5-11-3-10(7-15)4-12(11)6-14/h3,7,11-12H,4-6,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyRCDYKWMWACEZLJ-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'}

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Related Compounds

(6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 67696413
(5R,6S)-5-methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918385
5-Methyl-6-[2-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 13918384
5-Methyl-6-[1-(2,5,5-trimethyl-1,3-dioxan-2-yl)ethyl]cyclohexene-1-carbaldehyde
CID 88464450
2,2-Dimethylspiro[1,3-dioxane-5,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11106948
5,5-Dimethylspiro[1,3-dioxane-2,5'-1,4,6,6a-tetrahydropentalene]-2'-one
CID 11401794
(3'aR,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 21674601
(3'aS,6'Z,9'R,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde
CID 101349378
(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1'-one
CID 101973409
(3'aS,6'Z,9'S,9'aR)-5,5-dimethyl-4'-methylidenespiro[1,3-dioxane-2,2'-3,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-9'-carbaldehyde
CID 102392535
(6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-4,6-dihydro-1H-pentalene]-2'-one
CID 177447334

Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde?
The IUPAC name of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde (CID 11042737) is (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde.
What is the SMILES notation for (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde?
The canonical SMILES for (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde is CC1(C)COC2(C[C@@H]3CC(C=O)=C[C@@H]3C2)OC1.
What is the InChIKey of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde?
The InChIKey is RCDYKWMWACEZLJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)8-16-14(17-9-13)5-11-3-10(7-15)4-12(11)6-14/h3,7,11-12H,4-6,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde?
(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-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 (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-carbaldehyde is sourced from PubChem (CID 11042737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).