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

C20H35BrO4Si — CID 90682025

IUPAC(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2C1C(O)[C@H]1CC(Br)C3(OCCO3)[C@@H]21
InChIInChI=1S/C20H35BrO4Si/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/h12-18,22H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-,18?/m0/s1
InChIKeyNYAOZNWYVPECJM-FBAIVRTASA-N
MW447.49 g/mol
LogP4.31
Rot. Bonds2

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

(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol (PubChem CID 90682025) has the molecular formula C20H35BrO4Si and a molecular weight of 447.49 g/mol. Its IUPAC name is (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol.

Molecular Properties

Compound Name(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol
PubChem CID90682025
Molecular FormulaC20H35BrO4Si
Molecular Weight447.49 g/mol
Exact Mass446.15
IUPAC Name(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol
SMILESCC(C)(C)[Si](C)(C)OC1CCCC2C1C(O)[C@H]1CC(Br)C3(OCCO3)[C@@H]21
InChIInChI=1S/C20H35BrO4Si/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/h12-18,22H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-,18?/m0/s1
InChIKeyNYAOZNWYVPECJM-FBAIVRTASA-N
XLogP4.31
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
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'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol?
The IUPAC name of (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol (CID 90682025) is (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol.
What is the SMILES notation for (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol?
The canonical SMILES for (3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol 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'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol?
The InChIKey is NYAOZNWYVPECJM-FBAIVRTASA-N. The full InChI is InChI=1S/C20H35BrO4Si/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/h12-18,22H,6-11H2,1-5H3/t12?,13-,14?,15?,16?,17-,18?/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'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol?
(3'aS,8'bS)-2'-bromo-5'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-dioxolane-2,1'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol has a molecular weight of 447.49 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 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'-3,3a,4,4a,5,6,7,8,8a,8b-decahydro-2H-cyclopenta[a]indene]-4'-ol is sourced from PubChem (CID 90682025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).