3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate

C25H46N2O10SSi2 — CID 11273592

IUPAC3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(CCCOS(C)(=O)=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C25H46N2O10SSi2/c1-16(2)39(17(3)4)34-15-20-22(36-40(37-39,18(5)6)19(7)8)25(30,12-10-14-33-38(9,31)32)23(35-20)27-13-11-21(28)26-24(27)29/h11,13,16-20,22-23,30H,10,12,14-15H2,1-9H3,(H,26,28,29)/t20-,22-,23-,25+/m1/s1
InChIKeyIZPYAMNMXDULKO-QYOMTGNWSA-N
MW622.89 g/mol
LogP2.88
Rot. Bonds10

About 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate

3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate (PubChem CID 11273592) has the molecular formula C25H46N2O10SSi2 and a molecular weight of 622.89 g/mol. Its IUPAC name is 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate
PubChem CID11273592
Molecular FormulaC25H46N2O10SSi2
Molecular Weight622.89 g/mol
Exact Mass622.24
IUPAC Name3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(CCCOS(C)(=O)=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C25H46N2O10SSi2/c1-16(2)39(17(3)4)34-15-20-22(36-40(37-39,18(5)6)19(7)8)25(30,12-10-14-33-38(9,31)32)23(35-20)27-13-11-21(28)26-24(27)29/h11,13,16-20,22-23,30H,10,12,14-15H2,1-9H3,(H,26,28,29)/t20-,22-,23-,25+/m1/s1
InChIKeyIZPYAMNMXDULKO-QYOMTGNWSA-N
XLogP2.88
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate with MolForge

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Related Compounds

1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-1-ynyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 123334122
magnesium;1-[(6aR,8R,9S)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(6aR,8R)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;prop-1-ene;bromide
CID 161314578
1-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 158514661
1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 160761215
(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione
CID 161411792
CID 10480929
CID 10480929
1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione
CID 131709876
1-[(6aR,8R,9R)-9-(hydroxymethyl)-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]pyrimidine-2,4-dione
CID 67978363
1-[(6aR,8R,9R,9aS)-9-deuterio-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]pyrimidine-2,4-dione
CID 25240349
1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 140699162
1-[(6aR,8R,9R,9aR)-9-bromo-9-deuterio-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 11114337
2-O-[(6aS,8R,9R,9aR)-2,2,4-tri(butan-2-yl)-4-butyl-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate
CID 158570328

Frequently Asked Questions

What is the IUPAC name of 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate?
The IUPAC name of 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate (CID 11273592) is 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](O)(CCCOS(C)(=O)=O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate?
The InChIKey is IZPYAMNMXDULKO-QYOMTGNWSA-N. The full InChI is InChI=1S/C25H46N2O10SSi2/c1-16(2)39(17(3)4)34-15-20-22(36-40(37-39,18(5)6)19(7)8)25(30,12-10-14-33-38(9,31)32)23(35-20)27-13-11-21(28)26-24(27)29/h11,13,16-20,22-23,30H,10,12,14-15H2,1-9H3,(H,26,28,29)/t20-,22-,23-,25+/m1/s1.
What are the key properties of 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate?
3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate has a molecular weight of 622.89 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate is sourced from PubChem (CID 11273592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).