(6aR,8R,9R,9aR)-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 131735544

IUPAC(6aR,8R,9R,9aR)-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=C1[C@@H](O)[C@@H](F)[C@@H]2O[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-WJFTUGDTSA-N
MW404.67 g/mol
LogP4.83
Rot. Bonds4

About (6aR,8R,9R,9aR)-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,8R,9R,9aR)-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 131735544) has the molecular formula C19H37FO4Si2 and a molecular weight of 404.67 g/mol. Its IUPAC name is (6aR,8R,9R,9aR)-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,8R,9R,9aR)-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 CID131735544
Molecular FormulaC19H37FO4Si2
Molecular Weight404.67 g/mol
Exact Mass404.22
IUPAC Name(6aR,8R,9R,9aR)-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=C1[C@@H](O)[C@@H](F)[C@@H]2O[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-WJFTUGDTSA-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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Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9R,9aR)-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,8R,9R,9aR)-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 131735544) is (6aR,8R,9R,9aR)-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,8R,9R,9aR)-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,8R,9R,9aR)-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=C1[C@@H](O)[C@@H](F)[C@@H]2O[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,8R,9R,9aR)-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-WJFTUGDTSA-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,8R,9R,9aR)-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,8R,9R,9aR)-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,8R,9R,9aR)-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 131735544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).