(6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

C23H40O5Si2 — CID 5273068

IUPAC(6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2OC(c3ccccc3)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H40O5Si2/c1-15(2)29(16(3)4)25-14-20-23(27-30(28-29,17(5)6)18(7)8)21(24)22(26-20)19-12-10-9-11-13-19/h9-13,15-18,20-24H,14H2,1-8H3/t20-,21+,22?,23-/m1/s1
InChIKeyGQJICSKFBFQKJV-HNTVYWHESA-N
MW452.74 g/mol
LogP5.44
Rot. Bonds5

About (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

(6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (PubChem CID 5273068) has the molecular formula C23H40O5Si2 and a molecular weight of 452.74 g/mol. Its IUPAC name is (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

Molecular Properties

Compound Name(6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
PubChem CID5273068
Molecular FormulaC23H40O5Si2
Molecular Weight452.74 g/mol
Exact Mass452.24
IUPAC Name(6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2OC(c3ccccc3)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C23H40O5Si2/c1-15(2)29(16(3)4)25-14-20-23(27-30(28-29,17(5)6)18(7)8)21(24)22(26-20)19-12-10-9-11-13-19/h9-13,15-18,20-24H,14H2,1-8H3/t20-,21+,22?,23-/m1/s1
InChIKeyGQJICSKFBFQKJV-HNTVYWHESA-N
XLogP5.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.74
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The IUPAC name of (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (CID 5273068) is (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.
What is the SMILES notation for (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The canonical SMILES for (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is CC(C)[Si]1(C(C)C)OC[C@H]2OC(c3ccccc3)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The InChIKey is GQJICSKFBFQKJV-HNTVYWHESA-N. The full InChI is InChI=1S/C23H40O5Si2/c1-15(2)29(16(3)4)25-14-20-23(27-30(28-29,17(5)6)18(7)8)21(24)22(26-20)19-12-10-9-11-13-19/h9-13,15-18,20-24H,14H2,1-8H3/t20-,21+,22?,23-/m1/s1.
What are the key properties of (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
(6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol has a molecular weight of 452.74 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,9aS)-8-phenyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is sourced from PubChem (CID 5273068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).