(3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol

C76H98Cl4N7O18P4RuS- — CID 158866378

IUPAC(3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
SMILESCC(C)Oc1ccc(S(=O)(=O)N(C)C)cc1C=[Ru](Cl)Cl.CC1(C)O[C@@H]2C(CP=O)=CC(=O)[C@@H]2O1.CC1(C)O[C@@H]2C(n3cnc4c(Cl)nc(Cl)nc43)[C@H]3C[C@@]3(CP=O)[C@@H]2O1.CC1(C)O[C@@H]2[C@H](O1)C(CP=O)=C[C@@H]2O.CC1(C)O[C@H]2[C@@H](O)[C@H]3C[C@@]3(CP=O)[C@H]2O1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C15H15Cl2N4O3P.C12H17NO3S.C10H15O4P.C9H13O4P.C9H11O4P.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)23-9-8(6-3-15(6,4-25-22)10(9)24-14)21-5-18-7-11(16)19-13(17)20-12(7)21;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;1-9(2)13-7-6(11)5-3-10(5,4-15-12)8(7)14-9;2*1-9(2)12-7-5(4-14-11)3-6(10)8(7)13-9;;;/h9-13H,7-8H2,1-6H3;5-6,8-10H,3-4H2,1-2H3;3,6-9H,1-2,4-5H3;5-8,11H,3-4H2,1-2H3;3,6-8,10H,4H2,1-2H3;3,7-8H,4H2,1-2H3;2*1H;/q-1;;;;;;;;+2/p-2/t;6-,8?,9-,10-,15+;;5-,6+,7+,8+,10+;6-,7+,8-;7-,8+;;;/m.1.101.../s1
InChIKeyZUKBGBNZVLJZOP-LTNRWURPSA-L
MW1796.50 g/mol
LogP14.87
Rot. Bonds16

About (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol

(3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol (PubChem CID 158866378) has the molecular formula C76H98Cl4N7O18P4RuS- and a molecular weight of 1796.50 g/mol. Its IUPAC name is (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol.

Molecular Properties

Compound Name(3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
PubChem CID158866378
Molecular FormulaC76H98Cl4N7O18P4RuS-
Molecular Weight1796.50 g/mol
Exact Mass1794.34
IUPAC Name(3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol
SMILESCC(C)Oc1ccc(S(=O)(=O)N(C)C)cc1C=[Ru](Cl)Cl.CC1(C)O[C@@H]2C(CP=O)=CC(=O)[C@@H]2O1.CC1(C)O[C@@H]2C(n3cnc4c(Cl)nc(Cl)nc43)[C@H]3C[C@@]3(CP=O)[C@@H]2O1.CC1(C)O[C@@H]2[C@H](O1)C(CP=O)=C[C@@H]2O.CC1(C)O[C@H]2[C@@H](O)[C@H]3C[C@@]3(CP=O)[C@H]2O1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H27N2.C15H15Cl2N4O3P.C12H17NO3S.C10H15O4P.C9H13O4P.C9H11O4P.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)23-9-8(6-3-15(6,4-25-22)10(9)24-14)21-5-18-7-11(16)19-13(17)20-12(7)21;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;1-9(2)13-7-6(11)5-3-10(5,4-15-12)8(7)14-9;2*1-9(2)12-7-5(4-14-11)3-6(10)8(7)13-9;;;/h9-13H,7-8H2,1-6H3;5-6,8-10H,3-4H2,1-2H3;3,6-9H,1-2,4-5H3;5-8,11H,3-4H2,1-2H3;3,6-8,10H,4H2,1-2H3;3,7-8H,4H2,1-2H3;2*1H;/q-1;;;;;;;;+2/p-2/t;6-,8?,9-,10-,15+;;5-,6+,7+,8+,10+;6-,7+,8-;7-,8+;;;/m.1.101.../s1
InChIKeyZUKBGBNZVLJZOP-LTNRWURPSA-L
XLogP14.87
TPSA296.34 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001796.50
LogP ≤ 514.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The IUPAC name of (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol (CID 158866378) is (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol.
What is the SMILES notation for (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The canonical SMILES for (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol is CC(C)Oc1ccc(S(=O)(=O)N(C)C)cc1C=[Ru](Cl)Cl.CC1(C)O[C@@H]2C(CP=O)=CC(=O)[C@@H]2O1.CC1(C)O[C@@H]2C(n3cnc4c(Cl)nc(Cl)nc43)[C@H]3C[C@@]3(CP=O)[C@@H]2O1.CC1(C)O[C@@H]2[C@H](O1)C(CP=O)=C[C@@H]2O.CC1(C)O[C@H]2[C@@H](O)[C@H]3C[C@@]3(CP=O)[C@H]2O1.Cc1cc(C)c(N2[CH-]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
The InChIKey is ZUKBGBNZVLJZOP-LTNRWURPSA-L. The full InChI is InChI=1S/C21H27N2.C15H15Cl2N4O3P.C12H17NO3S.C10H15O4P.C9H13O4P.C9H11O4P.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-14(2)23-9-8(6-3-15(6,4-25-22)10(9)24-14)21-5-18-7-11(16)19-13(17)20-12(7)21;1-9(2)16-12-7-6-11(8-10(12)3)17(14,15)13(4)5;1-9(2)13-7-6(11)5-3-10(5,4-15-12)8(7)14-9;2*1-9(2)12-7-5(4-14-11)3-6(10)8(7)13-9;;;/h9-13H,7-8H2,1-6H3;5-6,8-10H,3-4H2,1-2H3;3,6-9H,1-2,4-5H3;5-8,11H,3-4H2,1-2H3;3,6-8,10H,4H2,1-2H3;3,7-8H,4H2,1-2H3;2*1H;/q-1;;;;;;;;+2/p-2/t;6-,8?,9-,10-,15+;;5-,6+,7+,8+,10+;6-,7+,8-;7-,8+;;;/m.1.101.../s1.
What are the key properties of (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol?
(3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol has a molecular weight of 1796.50 g/mol, XLogP of 14.87, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2,2-dimethyl-6-(phosphorosomethyl)-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one;(3aR,6S,6aS)-2,2-dimethyl-4-(phosphorosomethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;2,6-dichloro-9-[(1S,2S,4S,6R)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine;dichloro-[[5-(dimethylsulfamoyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium;(1R,2S,4S,5S,6S)-8,8-dimethyl-2-(phosphorosomethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-ol is sourced from PubChem (CID 158866378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).