(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol

C23H36O4 — CID 89113912

IUPAC(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol
SMILES[2H]C([2H])(C#CC)C(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC)OCC(C)(C)CO3
InChIInChI=1S/C23H36O4/c1-6-7-8-16(2)20(24)10-9-18-19-13-23(12-17(19)11-21(18)25-5)26-14-22(3,4)15-27-23/h9-10,16-21,24H,8,11-15H2,1-5H3/b10-9+/t16?,17-,18-,19+,20-,21-/m1/s1/i8D2
InChIKeyVVTIEFCPYRTEQX-RCSZOUDMSA-N
MW378.55 g/mol
LogP3.78
Rot. Bonds5

About (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol

(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol (PubChem CID 89113912) has the molecular formula C23H36O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol.

Molecular Properties

Compound Name(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol
PubChem CID89113912
Molecular FormulaC23H36O4
Molecular Weight378.55 g/mol
Exact Mass378.27
IUPAC Name(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol
SMILES[2H]C([2H])(C#CC)C(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC)OCC(C)(C)CO3
InChIInChI=1S/C23H36O4/c1-6-7-8-16(2)20(24)10-9-18-19-13-23(12-17(19)11-21(18)25-5)26-14-22(3,4)15-27-23/h9-10,16-21,24H,8,11-15H2,1-5H3/b10-9+/t16?,17-,18-,19+,20-,21-/m1/s1/i8D2
InChIKeyVVTIEFCPYRTEQX-RCSZOUDMSA-N
XLogP3.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol 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,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol?
The IUPAC name of (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol (CID 89113912) is (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol.
What is the SMILES notation for (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol?
The canonical SMILES for (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol is [2H]C([2H])(C#CC)C(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC)OCC(C)(C)CO3.
What is the InChIKey of (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol?
The InChIKey is VVTIEFCPYRTEQX-RCSZOUDMSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-7-8-16(2)20(24)10-9-18-19-13-23(12-17(19)11-21(18)25-5)26-14-22(3,4)15-27-23/h9-10,16-21,24H,8,11-15H2,1-5H3/b10-9+/t16?,17-,18-,19+,20-,21-/m1/s1/i8D2.
What are the key properties of (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol?
(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol has a molecular weight of 378.55 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[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-ol is sourced from PubChem (CID 89113912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).