1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione

C29H44N2O8SSi2 — CID 23257391

About 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione

1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 23257391) has the molecular formula C29H44N2O8SSi2 and a molecular weight of 636.92 g/mol. Its IUPAC name is 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 23257391
• Molecular Formula: C29H44N2O8SSi2
• Molecular Weight: 636.92 g/mol
• Exact Mass: 636.24
• IUPAC Name: 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@H]2OC(=S)Oc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H44N2O8SSi2/c1-17(2)41(18(3)4)34-16-23-24(38-42(39-41,19(5)6)20(7)8)25(37-29(40)35-22-13-11-10-12-14-22)27(36-23)31-15-21(9)26(32)30-28(31)33/h10-15,17-20,23-25,27H,16H2,1-9H3,(H,30,32,33)/t23-,24-,25+,27+/m0/s1
• InChIKey: NZXQDQFAWNYCOB-AGBXIKQOSA-N
• XLogP: 5.45
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione (CID 23257391) is 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3[C@H]2OC(=S)Oc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is NZXQDQFAWNYCOB-AGBXIKQOSA-N. The full InChI is InChI=1S/C29H44N2O8SSi2/c1-17(2)41(18(3)4)34-16-23-24(38-42(39-41,19(5)6)20(7)8)25(37-29(40)35-22-13-11-10-12-14-22)27(36-23)31-15-21(9)26(32)30-28(31)33/h10-15,17-20,23-25,27H,16H2,1-9H3,(H,30,32,33)/t23-,24-,25+,27+/m0/s1.

What are the key properties of 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?

1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 636.92 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 23257391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).