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

C22H38O5Si2 — CID 5273065

IUPAC(6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESCC[Si]1(C(C)C)O[C@H]2[C@@H](O)[C@H](c3ccccc3)O[C@@H]2CO[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H38O5Si2/c1-8-28(15(2)3)26-22-19(14-24-29(27-28,16(4)5)17(6)7)25-21(20(22)23)18-12-10-9-11-13-18/h9-13,15-17,19-23H,8,14H2,1-7H3/t19-,20+,21+,22-,28?/m1/s1
InChIKeyFQMOYYYLUKZCSP-XPPMBEBSSA-N
MW438.71 g/mol
LogP5.05
Rot. Bonds5

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

(6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (PubChem CID 5273065) has the molecular formula C22H38O5Si2 and a molecular weight of 438.71 g/mol. Its IUPAC name is (6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(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,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
PubChem CID5273065
Molecular FormulaC22H38O5Si2
Molecular Weight438.71 g/mol
Exact Mass438.23
IUPAC Name(6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
SMILESCC[Si]1(C(C)C)O[C@H]2[C@@H](O)[C@H](c3ccccc3)O[C@@H]2CO[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H38O5Si2/c1-8-28(15(2)3)26-22-19(14-24-29(27-28,16(4)5)17(6)7)25-21(20(22)23)18-12-10-9-11-13-18/h9-13,15-17,19-23H,8,14H2,1-7H3/t19-,20+,21+,22-,28?/m1/s1
InChIKeyFQMOYYYLUKZCSP-XPPMBEBSSA-N
XLogP5.05
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(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,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (CID 5273065) is (6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(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,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(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,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is CC[Si]1(C(C)C)O[C@H]2[C@@H](O)[C@H](c3ccccc3)O[C@@H]2CO[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
The InChIKey is FQMOYYYLUKZCSP-XPPMBEBSSA-N. The full InChI is InChI=1S/C22H38O5Si2/c1-8-28(15(2)3)26-22-19(14-24-29(27-28,16(4)5)17(6)7)25-21(20(22)23)18-12-10-9-11-13-18/h9-13,15-17,19-23H,8,14H2,1-7H3/t19-,20+,21+,22-,28?/m1/s1.
What are the key properties of (6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?
(6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(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 438.71 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S,9aS)-2-ethyl-8-phenyl-2,4,4-tri(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 5273065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).