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

C15H24O3 — CID 58025206

IUPAC(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESC[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C15H24O3/c1-10-4-11-5-15(6-12(11)13(10)7-16)17-8-14(2,3)9-18-15/h7,10-13H,4-6,8-9H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyDHCMTUUJVLVWET-NDBYEHHHSA-N
MW252.35 g/mol
LogP2.64
Rot. Bonds1

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

(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 58025206) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID58025206
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESC[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C15H24O3/c1-10-4-11-5-15(6-12(11)13(10)7-16)17-8-14(2,3)9-18-15/h7,10-13H,4-6,8-9H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyDHCMTUUJVLVWET-NDBYEHHHSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (CID 58025206) is (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is C[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C=O)OCC(C)(C)CO3.
What is the InChIKey of (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The InChIKey is DHCMTUUJVLVWET-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-4-11-5-15(6-12(11)13(10)7-16)17-8-14(2,3)9-18-15/h7,10-13H,4-6,8-9H2,1-3H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde has a molecular weight of 252.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 58025206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).