(E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one

C25H38O3 — CID 58025223

IUPAC(E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one
SMILESCC#CC(C)(C)C(C)C(=O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1C)OCC(C)(C)CO3
InChIInChI=1S/C25H38O3/c1-8-11-24(6,7)18(3)22(26)10-9-20-17(2)12-19-13-25(14-21(19)20)27-15-23(4,5)16-28-25/h9-10,17-21H,12-16H2,1-7H3/b10-9+/t17-,18?,19-,20+,21+/m1/s1
InChIKeyHPWATDYOMFOXGZ-PDXWRJIWSA-N
MW386.58 g/mol
LogP5.25
Rot. Bonds4

About (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one

(E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one (PubChem CID 58025223) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one.

Molecular Properties

Compound Name(E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one
PubChem CID58025223
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one
SMILESCC#CC(C)(C)C(C)C(=O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1C)OCC(C)(C)CO3
InChIInChI=1S/C25H38O3/c1-8-11-24(6,7)18(3)22(26)10-9-20-17(2)12-19-13-25(14-21(19)20)27-15-23(4,5)16-28-25/h9-10,17-21H,12-16H2,1-7H3/b10-9+/t17-,18?,19-,20+,21+/m1/s1
InChIKeyHPWATDYOMFOXGZ-PDXWRJIWSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one?
The IUPAC name of (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one (CID 58025223) is (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one.
What is the SMILES notation for (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one?
The canonical SMILES for (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one is CC#CC(C)(C)C(C)C(=O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1C)OCC(C)(C)CO3.
What is the InChIKey of (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one?
The InChIKey is HPWATDYOMFOXGZ-PDXWRJIWSA-N. The full InChI is InChI=1S/C25H38O3/c1-8-11-24(6,7)18(3)22(26)10-9-20-17(2)12-19-13-25(14-21(19)20)27-15-23(4,5)16-28-25/h9-10,17-21H,12-16H2,1-7H3/b10-9+/t17-,18?,19-,20+,21+/m1/s1.
What are the key properties of (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one?
(E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one has a molecular weight of 386.58 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1'R,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'-yl]-4,5,5-trimethyloct-1-en-6-yn-3-one is sourced from PubChem (CID 58025223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).