4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate

C162H172O63S6-6 — CID 161297811

IUPAC4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate
SMILESCC(C)c1cc(OC(=O)C23CC4CC2C(OC3=O)C4OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)OCCCS(=O)(=O)[O-])C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)OCCS(=O)(=O)[O-])C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)Oc6ccc(S(=O)(=O)[O-])cc6)C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)Oc1ccc5cc(S(=O)(=O)[O-])ccc5c1)C4)(C3)C2
InChIInChI=1S/2C32H38O10S.C30H28O10S.C25H24O11S.C22H26O11S.C21H24O11S/c1-14(2)21-8-20(9-22(15(3)4)27(21)43(37,38)39)40-29(35)32-13-19-7-23(32)26(42-30(32)36)25(19)41-28(34)31-10-16-5-17(11-31)24(33)18(6-16)12-31;1-14(2)21-8-20(43(37,38)39)9-22(15(3)4)26(21)41-29(35)32-13-19-7-23(32)27(42-30(32)36)25(19)40-28(34)31-10-16-5-17(11-31)24(33)18(6-16)12-31;31-23-17-5-14-6-18(23)12-29(10-14,11-17)26(32)39-24-19-9-22-25(24)40-28(34)30(22,13-19)27(33)38-20-3-1-16-8-21(41(35,36)37)4-2-15(16)7-20;26-17-12-5-11-6-13(17)9-24(7-11,8-12)21(27)35-18-16-10-25(20(34-16)19(18)36-23(25)29)22(28)33-14-1-3-15(4-2-14)37(30,31)32;23-14-11-4-10-5-12(14)8-21(6-10,7-11)18(24)32-15-13-9-22(17(31-13)16(15)33-20(22)26)19(25)30-2-1-3-34(27,28)29;22-13-10-3-9-4-11(13)7-20(5-9,6-10)17(23)31-14-12-8-21(16(30-12)15(14)32-19(21)25)18(24)29-1-2-33(26,27)28/h8-9,14-19,23,25-26H,5-7,10-13H2,1-4H3,(H,37,38,39);8-9,14-19,23,25,27H,5-7,10-13H2,1-4H3,(H,37,38,39);1-4,7-8,14,17-19,22,24-25H,5-6,9-13H2,(H,35,36,37);1-4,11-13,16,18-20H,5-10H2,(H,30,31,32);10-13,15-17H,1-9H2,(H,27,28,29);9-12,14-16H,1-8H2,(H,26,27,28)/p-6
InChIKeyVHEZZUGKSSXSPG-UHFFFAOYSA-H
MW3319.50 g/mol
LogP11.12
Rot. Bonds37

About 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate

4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate (PubChem CID 161297811) has the molecular formula C162H172O63S6-6 and a molecular weight of 3319.50 g/mol. Its IUPAC name is 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate.

Molecular Properties

Compound Name4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate
PubChem CID161297811
Molecular FormulaC162H172O63S6-6
Molecular Weight3319.50 g/mol
Exact Mass3316.86
IUPAC Name4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate
SMILESCC(C)c1cc(OC(=O)C23CC4CC2C(OC3=O)C4OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)OCCCS(=O)(=O)[O-])C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)OCCS(=O)(=O)[O-])C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)Oc6ccc(S(=O)(=O)[O-])cc6)C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)Oc1ccc5cc(S(=O)(=O)[O-])ccc5c1)C4)(C3)C2
InChIInChI=1S/2C32H38O10S.C30H28O10S.C25H24O11S.C22H26O11S.C21H24O11S/c1-14(2)21-8-20(9-22(15(3)4)27(21)43(37,38)39)40-29(35)32-13-19-7-23(32)26(42-30(32)36)25(19)41-28(34)31-10-16-5-17(11-31)24(33)18(6-16)12-31;1-14(2)21-8-20(43(37,38)39)9-22(15(3)4)26(21)41-29(35)32-13-19-7-23(32)27(42-30(32)36)25(19)40-28(34)31-10-16-5-17(11-31)24(33)18(6-16)12-31;31-23-17-5-14-6-18(23)12-29(10-14,11-17)26(32)39-24-19-9-22-25(24)40-28(34)30(22,13-19)27(33)38-20-3-1-16-8-21(41(35,36)37)4-2-15(16)7-20;26-17-12-5-11-6-13(17)9-24(7-11,8-12)21(27)35-18-16-10-25(20(34-16)19(18)36-23(25)29)22(28)33-14-1-3-15(4-2-14)37(30,31)32;23-14-11-4-10-5-12(14)8-21(6-10,7-11)18(24)32-15-13-9-22(17(31-13)16(15)33-20(22)26)19(25)30-2-1-3-34(27,28)29;22-13-10-3-9-4-11(13)7-20(5-9,6-10)17(23)31-14-12-8-21(16(30-12)15(14)32-19(21)25)18(24)29-1-2-33(26,27)28/h8-9,14-19,23,25-26H,5-7,10-13H2,1-4H3,(H,37,38,39);8-9,14-19,23,25,27H,5-7,10-13H2,1-4H3,(H,37,38,39);1-4,7-8,14,17-19,22,24-25H,5-6,9-13H2,(H,35,36,37);1-4,11-13,16,18-20H,5-10H2,(H,30,31,32);10-13,15-17H,1-9H2,(H,27,28,29);9-12,14-16H,1-8H2,(H,26,27,28)/p-6
InChIKeyVHEZZUGKSSXSPG-UHFFFAOYSA-H
XLogP11.12
TPSA946.71 Ų
H-Bond Donors
H-Bond Acceptors63
Rotatable Bonds37
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003319.50
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
The IUPAC name of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate (CID 161297811) is 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate.
What is the SMILES notation for 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
The canonical SMILES for 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate is CC(C)c1cc(OC(=O)C23CC4CC2C(OC3=O)C4OC(=O)C23CC4CC(C2)C(=O)C(C4)C3)cc(C(C)C)c1S(=O)(=O)[O-].CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C12CC3CC1C(OC2=O)C3OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)OCCCS(=O)(=O)[O-])C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)OCCS(=O)(=O)[O-])C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5(C(=O)Oc6ccc(S(=O)(=O)[O-])cc6)C(=O)OC1C5O4)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5(C(=O)Oc1ccc5cc(S(=O)(=O)[O-])ccc5c1)C4)(C3)C2.
What is the InChIKey of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
The InChIKey is VHEZZUGKSSXSPG-UHFFFAOYSA-H. The full InChI is InChI=1S/2C32H38O10S.C30H28O10S.C25H24O11S.C22H26O11S.C21H24O11S/c1-14(2)21-8-20(9-22(15(3)4)27(21)43(37,38)39)40-29(35)32-13-19-7-23(32)26(42-30(32)36)25(19)41-28(34)31-10-16-5-17(11-31)24(33)18(6-16)12-31;1-14(2)21-8-20(43(37,38)39)9-22(15(3)4)26(21)41-29(35)32-13-19-7-23(32)27(42-30(32)36)25(19)40-28(34)31-10-16-5-17(11-31)24(33)18(6-16)12-31;31-23-17-5-14-6-18(23)12-29(10-14,11-17)26(32)39-24-19-9-22-25(24)40-28(34)30(22,13-19)27(33)38-20-3-1-16-8-21(41(35,36)37)4-2-15(16)7-20;26-17-12-5-11-6-13(17)9-24(7-11,8-12)21(27)35-18-16-10-25(20(34-16)19(18)36-23(25)29)22(28)33-14-1-3-15(4-2-14)37(30,31)32;23-14-11-4-10-5-12(14)8-21(6-10,7-11)18(24)32-15-13-9-22(17(31-13)16(15)33-20(22)26)19(25)30-2-1-3-34(27,28)29;22-13-10-3-9-4-11(13)7-20(5-9,6-10)17(23)31-14-12-8-21(16(30-12)15(14)32-19(21)25)18(24)29-1-2-33(26,27)28/h8-9,14-19,23,25-26H,5-7,10-13H2,1-4H3,(H,37,38,39);8-9,14-19,23,25,27H,5-7,10-13H2,1-4H3,(H,37,38,39);1-4,7-8,14,17-19,22,24-25H,5-6,9-13H2,(H,35,36,37);1-4,11-13,16,18-20H,5-10H2,(H,30,31,32);10-13,15-17H,1-9H2,(H,27,28,29);9-12,14-16H,1-8H2,(H,26,27,28)/p-6.
What are the key properties of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate?
4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate has a molecular weight of 3319.50 g/mol, XLogP of 11.12, 37 rotatable bonds, 0 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxybenzenesulfonate;2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxyethanesulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxypropane-1-sulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonyl]oxynaphthalene-2-sulfonate is sourced from PubChem (CID 161297811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).