(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde

C16H26O3 — CID 10659423

IUPAC(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde
SMILESC[C@H]1CC[C@]2(C)[C@@H](CCCC23OCCO3)[C@]1(C)C=O
InChIInChI=1S/C16H26O3/c1-12-6-8-15(3)13(14(12,2)11-17)5-4-7-16(15)18-9-10-19-16/h11-13H,4-10H2,1-3H3/t12-,13-,14+,15+/m0/s1
InChIKeyXMFHIRFJOBYISD-BYNSBNAKSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds1

About (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde

(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde (PubChem CID 10659423) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde
PubChem CID10659423
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde
SMILESC[C@H]1CC[C@]2(C)[C@@H](CCCC23OCCO3)[C@]1(C)C=O
InChIInChI=1S/C16H26O3/c1-12-6-8-15(3)13(14(12,2)11-17)5-4-7-16(15)18-9-10-19-16/h11-13H,4-10H2,1-3H3/t12-,13-,14+,15+/m0/s1
InChIKeyXMFHIRFJOBYISD-BYNSBNAKSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde?
The IUPAC name of (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde (CID 10659423) is (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde is C[C@H]1CC[C@]2(C)[C@@H](CCCC23OCCO3)[C@]1(C)C=O.
What is the InChIKey of (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde?
The InChIKey is XMFHIRFJOBYISD-BYNSBNAKSA-N. The full InChI is InChI=1S/C16H26O3/c1-12-6-8-15(3)13(14(12,2)11-17)5-4-7-16(15)18-9-10-19-16/h11-13H,4-10H2,1-3H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde?
(1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde has a molecular weight of 266.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,4'aR,8'aS)-1',2',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-2H-naphthalene]-1'-carbaldehyde is sourced from PubChem (CID 10659423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).