(6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol

C19H37FO4Si2 — CID 140714179

IUPAC(6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol
SMILESC=C1C(O)[C@H](F)C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]12
InChIInChI=1S/C19H37FO4Si2/c1-11(2)25(12(3)4)22-10-16-15(9)18(21)17(20)19(16)23-26(24-25,13(5)6)14(7)8/h11-14,16-19,21H,9-10H2,1-8H3/t16-,17-,18?,19?/m0/s1
InChIKeyCNFFFWUBYRHIHK-YXWAVELNSA-N
MW404.67 g/mol
LogP4.83
Rot. Bonds4

About (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol

(6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol (PubChem CID 140714179) has the molecular formula C19H37FO4Si2 and a molecular weight of 404.67 g/mol. Its IUPAC name is (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol.

Molecular Properties

Compound Name(6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol
PubChem CID140714179
Molecular FormulaC19H37FO4Si2
Molecular Weight404.67 g/mol
Exact Mass404.22
IUPAC Name(6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol
SMILESC=C1C(O)[C@H](F)C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]12
InChIInChI=1S/C19H37FO4Si2/c1-11(2)25(12(3)4)22-10-16-15(9)18(21)17(20)19(16)23-26(24-25,13(5)6)14(7)8/h11-14,16-19,21H,9-10H2,1-8H3/t16-,17-,18?,19?/m0/s1
InChIKeyCNFFFWUBYRHIHK-YXWAVELNSA-N
XLogP4.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.67
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S)-4-((tert-Butyldimethylsilyl)oxy)-3-(((tert-butyldimethylsilyl)oxy)methyl)-2-methylenecyclopentanol
CID 56651232
(-)-(6aR,8S,9R,9aR)-9-Fluoro-2,2,4,4-tetraisopropyl-7-methylenehexahydrocyclopenta[f]-[1,3,5,2,4]trioxadisilocin-8-ol
CID 102334878
(-)-(6aR,8R,9R,9aR)-9-Fluoro-2,2,4,4-tetraisopropyl-7-methylenehexahydrocyclopenta[f]-[1,3,5,2,4]trioxadisilocin-8-ol
CID 131735544
(6aR,8R,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol
CID 140714181
(1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentan-1-ol
CID 156903617
(1S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentan-1-ol
CID 156903643
(6aR,8S,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol
CID 157631125
trans-(1R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-2-methylidenecyclopentan-1-ol
CID 173866425
4-[Tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-3-methylidenecyclopentan-1-ol
CID 22177670
(1S,2R,4R)-4-((tert-butyldimethylsilyl)oxy)-2-(hydroxymethyl)-3-methylenecyclopentanol
CID 67982857
(1R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclopentan-1-ol
CID 68839225
(1R,3R,4S)-4-((Tert-butyldimethylsilyl)oxy)-3-(((tert-butyldimethylsilyl)-oxy)methyl)-2-methylenecyclopentanol
CID 76386712

Frequently Asked Questions

What is the IUPAC name of (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol?
The IUPAC name of (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol (CID 140714179) is (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol.
What is the SMILES notation for (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol?
The canonical SMILES for (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol is C=C1C(O)[C@H](F)C2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]12.
What is the InChIKey of (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol?
The InChIKey is CNFFFWUBYRHIHK-YXWAVELNSA-N. The full InChI is InChI=1S/C19H37FO4Si2/c1-11(2)25(12(3)4)22-10-16-15(9)18(21)17(20)19(16)23-26(24-25,13(5)6)14(7)8/h11-14,16-19,21H,9-10H2,1-8H3/t16-,17-,18?,19?/m0/s1.
What are the key properties of (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol?
(6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol has a molecular weight of 404.67 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S)-9-fluoro-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-ol is sourced from PubChem (CID 140714179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).