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

C15H24O3 — CID 21309500

IUPAC(3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
SMILESCC[C@]12CC(=O)C[C@H]1CC1(C2)OCC(C)(C)CO1
InChIInChI=1S/C15H24O3/c1-4-14-7-12(16)5-11(14)6-15(8-14)17-9-13(2,3)10-18-15/h11H,4-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyNTXFSQVAIIHKIV-SMDDNHRTSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds1

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

(3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one (PubChem CID 21309500) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one.

Molecular Properties

Compound Name(3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
PubChem CID21309500
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
SMILESCC[C@]12CC(=O)C[C@H]1CC1(C2)OCC(C)(C)CO1
InChIInChI=1S/C15H24O3/c1-4-14-7-12(16)5-11(14)6-15(8-14)17-9-13(2,3)10-18-15/h11H,4-10H2,1-3H3/t11-,14+/m0/s1
InChIKeyNTXFSQVAIIHKIV-SMDDNHRTSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
The IUPAC name of (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one (CID 21309500) is (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one.
What is the SMILES notation for (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
The canonical SMILES for (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one is CC[C@]12CC(=O)C[C@H]1CC1(C2)OCC(C)(C)CO1.
What is the InChIKey of (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
The InChIKey is NTXFSQVAIIHKIV-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-14-7-12(16)5-11(14)6-15(8-14)17-9-13(2,3)10-18-15/h11H,4-10H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
(3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one has a molecular weight of 252.35 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one is sourced from PubChem (CID 21309500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).