(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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one

C23H34O3 — CID 58025200

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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one
SMILES[2H]C([2H])(C#CC)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/C23H34O3/c1-6-7-8-16(2)21(24)10-9-19-17(3)11-18-12-23(13-20(18)19)25-14-22(4,5)15-26-23/h9-10,16-20H,8,11-15H2,1-5H3/b10-9+/t16?,17-,18-,19+,20+/m1/s1/i8D2
InChIKeyFQLCQWYUKHWKFS-QGZUAACTSA-N
MW360.53 g/mol
LogP4.61
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]-5,5-dideuterio-4-methyloct-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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one (PubChem CID 58025200) has the molecular formula C23H34O3 and a molecular weight of 360.53 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]-5,5-dideuterio-4-methyloct-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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one
PubChem CID58025200
Molecular FormulaC23H34O3
Molecular Weight360.53 g/mol
Exact Mass360.26
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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one
SMILES[2H]C([2H])(C#CC)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/C23H34O3/c1-6-7-8-16(2)21(24)10-9-19-17(3)11-18-12-23(13-20(18)19)25-14-22(4,5)15-26-23/h9-10,16-20H,8,11-15H2,1-5H3/b10-9+/t16?,17-,18-,19+,20+/m1/s1/i8D2
InChIKeyFQLCQWYUKHWKFS-QGZUAACTSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.61
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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5,5-dideuterio-4-methyloct-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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one (CID 58025200) 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]-5,5-dideuterio-4-methyloct-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]-5,5-dideuterio-4-methyloct-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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one is [2H]C([2H])(C#CC)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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one?
The InChIKey is FQLCQWYUKHWKFS-QGZUAACTSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-7-8-16(2)21(24)10-9-19-17(3)11-18-12-23(13-20(18)19)25-14-22(4,5)15-26-23/h9-10,16-20H,8,11-15H2,1-5H3/b10-9+/t16?,17-,18-,19+,20+/m1/s1/i8D2.
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]-5,5-dideuterio-4-methyloct-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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one has a molecular weight of 360.53 g/mol, XLogP of 4.61, 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]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-one is sourced from PubChem (CID 58025200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).