(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one

C20H33BrO4Si — CID 90682024

IUPAC(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2C1C(=O)[C@H]1CC(Br)C3(OCCO3)[C@@H]21
InChIInChI=1S/C20H33BrO4Si/c1-19(2,3)26(4,5)25-14-8-6-7-12-16(14)18(22)13-11-15(21)20(17(12)13)23-9-10-24-20/h12-17H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-/m0/s1
InChIKeyVNTNHARVKKWVGM-DETBXZTBSA-N
MW445.47 g/mol
LogP4.52
Rot. Bonds2

About (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one

(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one (PubChem CID 90682024) has the molecular formula C20H33BrO4Si and a molecular weight of 445.47 g/mol. Its IUPAC name is (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one.

Molecular Properties

Compound Name(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
PubChem CID90682024
Molecular FormulaC20H33BrO4Si
Molecular Weight445.47 g/mol
Exact Mass444.13
IUPAC Name(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2C1C(=O)[C@H]1CC(Br)C3(OCCO3)[C@@H]21
InChIInChI=1S/C20H33BrO4Si/c1-19(2,3)26(4,5)25-14-8-6-7-12-16(14)18(22)13-11-15(21)20(17(12)13)23-9-10-24-20/h12-17H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-/m0/s1
InChIKeyVNTNHARVKKWVGM-DETBXZTBSA-N
XLogP4.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
The IUPAC name of (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one (CID 90682024) is (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one.
What is the SMILES notation for (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
The canonical SMILES for (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one is CC(C)(C)[Si](C)(C)OC1CCCC2C1C(=O)[C@H]1CC(Br)C3(OCCO3)[C@@H]21.
What is the InChIKey of (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
The InChIKey is VNTNHARVKKWVGM-DETBXZTBSA-N. The full InChI is InChI=1S/C20H33BrO4Si/c1-19(2,3)26(4,5)25-14-8-6-7-12-16(14)18(22)13-11-15(21)20(17(12)13)23-9-10-24-20/h12-17H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-/m0/s1.
What are the key properties of (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one?
(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one has a molecular weight of 445.47 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one is sourced from PubChem (CID 90682024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).