2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile

C29H41Cl2N3O7Si2 — CID 22875593

IUPAC2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(Oc4c(Cl)cccc4Cl)nc3=O)[C@H](OCC#N)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C29H41Cl2N3O7Si2/c1-17(2)42(18(3)4)37-16-23-26(40-43(41-42,19(5)6)20(7)8)27(36-15-13-32)28(38-23)34-14-12-24(33-29(34)35)39-25-21(30)10-9-11-22(25)31/h9-12,14,17-20,23,26-28H,15-16H2,1-8H3/t23-,26-,27-,28-/m1/s1
InChIKeyPSHZZYMXHXUZHP-NHMNHLDDSA-N
MW670.74 g/mol
LogP7.10
Rot. Bonds9

About 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile

2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile (PubChem CID 22875593) has the molecular formula C29H41Cl2N3O7Si2 and a molecular weight of 670.74 g/mol. Its IUPAC name is 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile.

Molecular Properties

Compound Name2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile
PubChem CID22875593
Molecular FormulaC29H41Cl2N3O7Si2
Molecular Weight670.74 g/mol
Exact Mass669.19
IUPAC Name2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(Oc4c(Cl)cccc4Cl)nc3=O)[C@H](OCC#N)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C29H41Cl2N3O7Si2/c1-17(2)42(18(3)4)37-16-23-26(40-43(41-42,19(5)6)20(7)8)27(36-15-13-32)28(38-23)34-14-12-24(33-29(34)35)39-25-21(30)10-9-11-22(25)31/h9-12,14,17-20,23,26-28H,15-16H2,1-8H3/t23-,26-,27-,28-/m1/s1
InChIKeyPSHZZYMXHXUZHP-NHMNHLDDSA-N
XLogP7.10
TPSA114.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile?
The IUPAC name of 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile (CID 22875593) is 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile.
What is the SMILES notation for 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile?
The canonical SMILES for 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(Oc4c(Cl)cccc4Cl)nc3=O)[C@H](OCC#N)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile?
The InChIKey is PSHZZYMXHXUZHP-NHMNHLDDSA-N. The full InChI is InChI=1S/C29H41Cl2N3O7Si2/c1-17(2)42(18(3)4)37-16-23-26(40-43(41-42,19(5)6)20(7)8)27(36-15-13-32)28(38-23)34-14-12-24(33-29(34)35)39-25-21(30)10-9-11-22(25)31/h9-12,14,17-20,23,26-28H,15-16H2,1-8H3/t23-,26-,27-,28-/m1/s1.
What are the key properties of 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile?
2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile has a molecular weight of 670.74 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-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]acetonitrile is sourced from PubChem (CID 22875593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).