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

C20H39FO3Si2 — CID 159241417

IUPAC(6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine
SMILESC=C1[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H](F)[C@H]1C
InChIInChI=1S/C20H39FO3Si2/c1-12(2)25(13(3)4)22-11-18-16(9)17(10)19(21)20(18)23-26(24-25,14(5)6)15(7)8/h12-15,17-20H,9,11H2,1-8,10H3/t17-,18-,19-,20?/m0/s1
InChIKeyKUDKUNZORMTSKL-TWQWKPIESA-N
MW402.70 g/mol
LogP6.10
Rot. Bonds4

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

(6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine (PubChem CID 159241417) has the molecular formula C20H39FO3Si2 and a molecular weight of 402.70 g/mol. Its IUPAC name is (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine.

Molecular Properties

Compound Name(6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine
PubChem CID159241417
Molecular FormulaC20H39FO3Si2
Molecular Weight402.70 g/mol
Exact Mass402.24
IUPAC Name(6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine
SMILESC=C1[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H](F)[C@H]1C
InChIInChI=1S/C20H39FO3Si2/c1-12(2)25(13(3)4)22-11-18-16(9)17(10)19(21)20(18)23-26(24-25,14(5)6)15(7)8/h12-15,17-20H,9,11H2,1-8,10H3/t17-,18-,19-,20?/m0/s1
InChIKeyKUDKUNZORMTSKL-TWQWKPIESA-N
XLogP6.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.70
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine?
The IUPAC name of (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine (CID 159241417) is (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine.
What is the SMILES notation for (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine?
The canonical SMILES for (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine is C=C1[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H](F)[C@H]1C.
What is the InChIKey of (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine?
The InChIKey is KUDKUNZORMTSKL-TWQWKPIESA-N. The full InChI is InChI=1S/C20H39FO3Si2/c1-12(2)25(13(3)4)22-11-18-16(9)17(10)19(21)20(18)23-26(24-25,14(5)6)15(7)8/h12-15,17-20H,9,11H2,1-8,10H3/t17-,18-,19-,20?/m0/s1.
What are the key properties of (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine?
(6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine has a molecular weight of 402.70 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S)-9-fluoro-8-methyl-7-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocine is sourced from PubChem (CID 159241417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).