(1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one

C21H34O2S2Si — CID 125035638

IUPAC(1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@H]4CC(=O)C=C[C@@]421)SCCCS3
InChIInChI=1S/C21H34O2S2Si/c1-19(2,3)26(4,5)23-18-8-7-17-20(18)10-9-16(22)13-15(20)14-21(17)24-11-6-12-25-21/h9-10,15,17-18H,6-8,11-14H2,1-5H3/t15-,17+,18-,20-/m1/s1
InChIKeyQUKTZKHOTCXQTE-MJKGWSOKSA-N
MW410.72 g/mol
LogP5.89
Rot. Bonds2

About (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one

(1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one (PubChem CID 125035638) has the molecular formula C21H34O2S2Si and a molecular weight of 410.72 g/mol. Its IUPAC name is (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one.

Molecular Properties

Compound Name(1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
PubChem CID125035638
Molecular FormulaC21H34O2S2Si
Molecular Weight410.72 g/mol
Exact Mass410.18
IUPAC Name(1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@H]4CC(=O)C=C[C@@]421)SCCCS3
InChIInChI=1S/C21H34O2S2Si/c1-19(2,3)26(4,5)23-18-8-7-17-20(18)10-9-16(22)13-15(20)14-21(17)24-11-6-12-25-21/h9-10,15,17-18H,6-8,11-14H2,1-5H3/t15-,17+,18-,20-/m1/s1
InChIKeyQUKTZKHOTCXQTE-MJKGWSOKSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.72
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one with MolForge

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Related Compounds

(1'S,3'aR,5'aS,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 134875081
(1'R,3'aS,5'aS,9'aR)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 99959983
1-(Tert-butyldimethylsilyloxy)-1,2,3,3A,5A,6-hexahydrospiro[cyclopenta[C]indene-4,2'-[1,3]dithian]-7(5H)-one
CID 117070022
(1'R,3'aS,5'aR,9'aR)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 124605242
(1'R,3'aS,5'aS,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one
CID 125035639

Frequently Asked Questions

What is the IUPAC name of (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one?
The IUPAC name of (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one (CID 125035638) is (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one.
What is the SMILES notation for (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one?
The canonical SMILES for (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@H]2C3(C[C@H]4CC(=O)C=C[C@@]421)SCCCS3.
What is the InChIKey of (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one?
The InChIKey is QUKTZKHOTCXQTE-MJKGWSOKSA-N. The full InChI is InChI=1S/C21H34O2S2Si/c1-19(2,3)26(4,5)23-18-8-7-17-20(18)10-9-16(22)13-15(20)14-21(17)24-11-6-12-25-21/h9-10,15,17-18H,6-8,11-14H2,1-5H3/t15-,17+,18-,20-/m1/s1.
What are the key properties of (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one?
(1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one has a molecular weight of 410.72 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'aS,5'aR,9'aS)-1'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dithiane-2,4'-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene]-7'-one is sourced from PubChem (CID 125035638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).