3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one

C25H42O4Si — CID 57165508

IUPAC3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=CC(=O)C1CCCCC1)OCCO3
InChIInChI=1S/C25H42O4Si/c1-24(2,3)30(4,5)29-23-15-19-16-25(27-13-14-28-25)17-21(19)20(23)11-12-22(26)18-9-7-6-8-10-18/h11-12,18-21,23H,6-10,13-17H2,1-5H3/t19-,20+,21+,23+/m0/s1
InChIKeyJUUAMFRMIIVQBQ-ZZLPTCMGSA-N
MW434.69 g/mol
LogP5.87
Rot. Bonds5

About 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one

3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one (PubChem CID 57165508) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one.

Molecular Properties

Compound Name3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one
PubChem CID57165508
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=CC(=O)C1CCCCC1)OCCO3
InChIInChI=1S/C25H42O4Si/c1-24(2,3)30(4,5)29-23-15-19-16-25(27-13-14-28-25)17-21(19)20(23)11-12-22(26)18-9-7-6-8-10-18/h11-12,18-21,23H,6-10,13-17H2,1-5H3/t19-,20+,21+,23+/m0/s1
InChIKeyJUUAMFRMIIVQBQ-ZZLPTCMGSA-N
XLogP5.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one?
The IUPAC name of 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one (CID 57165508) is 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one.
What is the SMILES notation for 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one?
The canonical SMILES for 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C=CC(=O)C1CCCCC1)OCCO3.
What is the InChIKey of 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one?
The InChIKey is JUUAMFRMIIVQBQ-ZZLPTCMGSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-24(2,3)30(4,5)29-23-15-19-16-25(27-13-14-28-25)17-21(19)20(23)11-12-22(26)18-9-7-6-8-10-18/h11-12,18-21,23H,6-10,13-17H2,1-5H3/t19-,20+,21+,23+/m0/s1.
What are the key properties of 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one?
3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one has a molecular weight of 434.69 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1'R,2'R,3'aS,6'aR)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-1-cyclohexylprop-2-en-1-one is sourced from PubChem (CID 57165508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).