(E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one

C22H32O3 — CID 143710627

IUPAC(E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one
SMILESCC#CCC(C)C(=O)/C=C/C1CCC2CC3(CC12)OCC(C)(C)CO3
InChIInChI=1S/C22H32O3/c1-5-6-7-16(2)20(23)11-10-17-8-9-18-12-22(13-19(17)18)24-14-21(3,4)15-25-22/h10-11,16-19H,7-9,12-15H2,1-4H3/b11-10+
InChIKeyLSBYEUGICYHVTE-ZHACJKMWSA-N
MW344.50 g/mol
LogP4.37
Rot. Bonds4

About (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one

(E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one (PubChem CID 143710627) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one.

Molecular Properties

Compound Name(E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one
PubChem CID143710627
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one
SMILESCC#CCC(C)C(=O)/C=C/C1CCC2CC3(CC12)OCC(C)(C)CO3
InChIInChI=1S/C22H32O3/c1-5-6-7-16(2)20(23)11-10-17-8-9-18-12-22(13-19(17)18)24-14-21(3,4)15-25-22/h10-11,16-19H,7-9,12-15H2,1-4H3/b11-10+
InChIKeyLSBYEUGICYHVTE-ZHACJKMWSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.37
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-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-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-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one?
The IUPAC name of (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one (CID 143710627) is (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one.
What is the SMILES notation for (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one?
The canonical SMILES for (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one is CC#CCC(C)C(=O)/C=C/C1CCC2CC3(CC12)OCC(C)(C)CO3.
What is the InChIKey of (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one?
The InChIKey is LSBYEUGICYHVTE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H32O3/c1-5-6-7-16(2)20(23)11-10-17-8-9-18-12-22(13-19(17)18)24-14-21(3,4)15-25-22/h10-11,16-19H,7-9,12-15H2,1-4H3/b11-10+.
What are the key properties of (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one?
(E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one has a molecular weight of 344.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl)-4-methyloct-1-en-6-yn-3-one is sourced from PubChem (CID 143710627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).