4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)

C110H142F24O49S6-6 — CID 161169333

IUPAC4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.O=C1CC2(CO1)CC1CCC2C1.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(CC3)C12.O=C1OCC2C3CCC(O3)C12.O=C1OCCC12CC1CCC2C1
InChIInChI=1S/3C10H14O2.6C9H12F4O6S.2C9H12O2.C8H10O3/c11-10-9-7-3-1-6(2-4-7)8(9)5-12-10;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;6*1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;2*10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4(3-10-8)5-1-2-6(7)11-5/h6-9H,1-5H2;2*7-8H,1-6H2;6*1,3-5H2,2H3,(H,15,16,17);2*5-8H,1-4H2;4-7H,1-3H2/p-6
InChIKeyUQYVULOIWLRVQQ-UHFFFAOYSA-H
MW2896.65 g/mol
LogP13.20
Rot. Bonds48

About 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)

4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) (PubChem CID 161169333) has the molecular formula C110H142F24O49S6-6 and a molecular weight of 2896.65 g/mol. Its IUPAC name is 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate).

Molecular Properties

Compound Name4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
PubChem CID161169333
Molecular FormulaC110H142F24O49S6-6
Molecular Weight2896.65 g/mol
Exact Mass2894.66
IUPAC Name4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.O=C1CC2(CO1)CC1CCC2C1.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(CC3)C12.O=C1OCC2C3CCC(O3)C12.O=C1OCCC12CC1CCC2C1
InChIInChI=1S/3C10H14O2.6C9H12F4O6S.2C9H12O2.C8H10O3/c11-10-9-7-3-1-6(2-4-7)8(9)5-12-10;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;6*1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;2*10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4(3-10-8)5-1-2-6(7)11-5/h6-9H,1-5H2;2*7-8H,1-6H2;6*1,3-5H2,2H3,(H,15,16,17);2*5-8H,1-4H2;4-7H,1-3H2/p-6
InChIKeyUQYVULOIWLRVQQ-UHFFFAOYSA-H
XLogP13.20
TPSA723.41 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds48
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002896.65
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
The IUPAC name of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) (CID 161169333) is 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate).
What is the SMILES notation for 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
The canonical SMILES for 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.O=C1CC2(CO1)CC1CCC2C1.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(C3)C12.O=C1OCC2C3CCC(CC3)C12.O=C1OCC2C3CCC(O3)C12.O=C1OCCC12CC1CCC2C1.
What is the InChIKey of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
The InChIKey is UQYVULOIWLRVQQ-UHFFFAOYSA-H. The full InChI is InChI=1S/3C10H14O2.6C9H12F4O6S.2C9H12O2.C8H10O3/c11-10-9-7-3-1-6(2-4-7)8(9)5-12-10;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;11-9-10(3-4-12-9)6-7-1-2-8(10)5-7;6*1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;2*10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4(3-10-8)5-1-2-6(7)11-5/h6-9H,1-5H2;2*7-8H,1-6H2;6*1,3-5H2,2H3,(H,15,16,17);2*5-8H,1-4H2;4-7H,1-3H2/p-6.
What are the key properties of 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)?
4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) has a molecular weight of 2896.65 g/mol, XLogP of 13.20, 48 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate) is sourced from PubChem (CID 161169333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).