1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone

C21H38O4Si — CID 58025245

IUPAC1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C21H38O4Si/c1-14(22)18-16-11-21(23-12-20(5,6)13-24-21)10-15(16)9-17(18)25-26(7,8)19(2,3)4/h15-18H,9-13H2,1-8H3/t15-,16+,17-,18-/m1/s1
InChIKeyGYPVLNHRTXOCQH-XMTFNYHQSA-N
MW382.62 g/mol
LogP4.78
Rot. Bonds3

About 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone

1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone (PubChem CID 58025245) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone
PubChem CID58025245
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3
InChIInChI=1S/C21H38O4Si/c1-14(22)18-16-11-21(23-12-20(5,6)13-24-21)10-15(16)9-17(18)25-26(7,8)19(2,3)4/h15-18H,9-13H2,1-8H3/t15-,16+,17-,18-/m1/s1
InChIKeyGYPVLNHRTXOCQH-XMTFNYHQSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone 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 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone?
The IUPAC name of 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone (CID 58025245) is 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone.
What is the SMILES notation for 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone?
The canonical SMILES for 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone is CC(=O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)OCC(C)(C)CO3.
What is the InChIKey of 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone?
The InChIKey is GYPVLNHRTXOCQH-XMTFNYHQSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-14(22)18-16-11-21(23-12-20(5,6)13-24-21)10-15(16)9-17(18)25-26(7,8)19(2,3)4/h15-18H,9-13H2,1-8H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone?
1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone has a molecular weight of 382.62 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]ethanone is sourced from PubChem (CID 58025245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).