3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine

C27H45F2N3O5Si2 — CID 101446788

IUPAC3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(F)c(F)ccc43)[C@H](OCCCN)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C27H45F2N3O5Si2/c1-16(2)38(17(3)4)34-14-22-25(36-39(37-38,18(5)6)19(7)8)26(33-13-9-12-30)27(35-22)32-15-31-24-21(32)11-10-20(28)23(24)29/h10-11,15-19,22,25-27H,9,12-14,30H2,1-8H3/t22-,25-,26-,27-/m1/s1
InChIKeySKRCXKQKBBVRDE-UUSJWDGRSA-N
MW585.84 g/mol
LogP5.90
Rot. Bonds9

About 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine

3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine (PubChem CID 101446788) has the molecular formula C27H45F2N3O5Si2 and a molecular weight of 585.84 g/mol. Its IUPAC name is 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine.

Molecular Properties

Compound Name3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine
PubChem CID101446788
Molecular FormulaC27H45F2N3O5Si2
Molecular Weight585.84 g/mol
Exact Mass585.29
IUPAC Name3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(F)c(F)ccc43)[C@H](OCCCN)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C27H45F2N3O5Si2/c1-16(2)38(17(3)4)34-14-22-25(36-39(37-38,18(5)6)19(7)8)26(33-13-9-12-30)27(35-22)32-15-31-24-21(32)11-10-20(28)23(24)29/h10-11,15-19,22,25-27H,9,12-14,30H2,1-8H3/t22-,25-,26-,27-/m1/s1
InChIKeySKRCXKQKBBVRDE-UUSJWDGRSA-N
XLogP5.90
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine?
The IUPAC name of 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine (CID 101446788) is 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine.
What is the SMILES notation for 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine?
The canonical SMILES for 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(F)c(F)ccc43)[C@H](OCCCN)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine?
The InChIKey is SKRCXKQKBBVRDE-UUSJWDGRSA-N. The full InChI is InChI=1S/C27H45F2N3O5Si2/c1-16(2)38(17(3)4)34-14-22-25(36-39(37-38,18(5)6)19(7)8)26(33-13-9-12-30)27(35-22)32-15-31-24-21(32)11-10-20(28)23(24)29/h10-11,15-19,22,25-27H,9,12-14,30H2,1-8H3/t22-,25-,26-,27-/m1/s1.
What are the key properties of 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine?
3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine has a molecular weight of 585.84 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6aR,8R,9R,9aR)-8-(4,5-difluorobenzimidazol-1-yl)-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-yl]oxy]propan-1-amine is sourced from PubChem (CID 101446788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).