(6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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

C22H37Cl2NO5Si2 — CID 14805176

IUPAC(6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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]2O[C@@H](c3ccc(Cl)nc3Cl)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H37Cl2NO5Si2/c1-12(2)31(13(3)4)27-11-17-21(29-32(30-31,14(5)6)15(7)8)19(26)20(28-17)16-9-10-18(23)25-22(16)24/h9-10,12-15,17,19-21,26H,11H2,1-8H3/t17-,19+,20+,21-/m1/s1
InChIKeyDOIDLIUYLDJXPN-BVOGOJNSSA-N
MW522.62 g/mol
LogP6.15
Rot. Bonds5

About (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 14805176) has the molecular formula C22H37Cl2NO5Si2 and a molecular weight of 522.62 g/mol. Its IUPAC name is (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 CID14805176
Molecular FormulaC22H37Cl2NO5Si2
Molecular Weight522.62 g/mol
Exact Mass521.16
IUPAC Name(6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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]2O[C@@H](c3ccc(Cl)nc3Cl)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H37Cl2NO5Si2/c1-12(2)31(13(3)4)27-11-17-21(29-32(30-31,14(5)6)15(7)8)19(26)20(28-17)16-9-10-18(23)25-22(16)24/h9-10,12-15,17,19-21,26H,11H2,1-8H3/t17-,19+,20+,21-/m1/s1
InChIKeyDOIDLIUYLDJXPN-BVOGOJNSSA-N
XLogP6.15
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 14805176) is (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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]2O[C@@H](c3ccc(Cl)nc3Cl)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 DOIDLIUYLDJXPN-BVOGOJNSSA-N. The full InChI is InChI=1S/C22H37Cl2NO5Si2/c1-12(2)31(13(3)4)27-11-17-21(29-32(30-31,14(5)6)15(7)8)19(26)20(28-17)16-9-10-18(23)25-22(16)24/h9-10,12-15,17,19-21,26H,11H2,1-8H3/t17-,19+,20+,21-/m1/s1.
What are the key properties of (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 522.62 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,9S,9aS)-8-(2,6-dichloro-3-pyridinyl)-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 14805176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).