2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

C164H176O61S6-6 — CID 159378686

IUPAC2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
SMILESCC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=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)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)OCCCS(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc(S(=O)(=O)[O-])cc1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc4cc(S(=O)(=O)[O-])ccc4c1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4OC(=O)C5C4OC1C5C(=O)OCCS(=O)(=O)[O-])(C3)C2
InChIInChI=1S/2C32H38O10S.C30H28O10S.C26H26O10S.C23H28O10S.C21H24O11S/c1-13(2)19-7-18(8-20(14(3)4)28(19)43(37,38)39)40-29(34)23-22-9-21-24(23)30(35)41-26(21)27(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;1-13(2)19-7-18(43(37,38)39)8-20(14(3)4)26(19)40-29(34)24-22-9-21-23(24)30(35)41-27(21)28(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;31-24-16-5-13-6-17(24)12-30(10-13,11-16)29(34)40-26-21-9-20-23(28(33)39-25(20)26)22(21)27(32)38-18-3-1-15-8-19(41(35,36)37)4-2-14(15)7-18;27-20-12-5-11-6-13(20)10-26(8-11,9-12)25(30)36-22-17-7-16-19(24(29)35-21(16)22)18(17)23(28)34-14-1-3-15(4-2-14)37(31,32)33;24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30;22-13-9-3-8-4-10(13)7-21(5-8,6-9)20(25)32-17-14-11(18(23)29-1-2-33(26,27)28)12-15(30-14)16(17)31-19(12)24/h7-8,13-17,21-24,26-27H,5-6,9-12H2,1-4H3,(H,37,38,39);7-8,13-17,21-24,27-28H,5-6,9-12H2,1-4H3,(H,37,38,39);1-4,7-8,13,16-17,20-23,25-26H,5-6,9-12H2,(H,35,36,37);1-4,11-13,16-19,21-22H,5-10H2,(H,31,32,33);10-16,18-19H,1-9H2,(H,28,29,30);8-12,14-17H,1-7H2,(H,26,27,28)/p-6
InChIKeyLKQFMRVIRFCFST-UHFFFAOYSA-H
MW3315.55 g/mol
LogP11.99
Rot. Bonds37

About 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (PubChem CID 159378686) has the molecular formula C164H176O61S6-6 and a molecular weight of 3315.55 g/mol. Its IUPAC name is 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
PubChem CID159378686
Molecular FormulaC164H176O61S6-6
Molecular Weight3315.55 g/mol
Exact Mass3312.90
IUPAC Name2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
SMILESCC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=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)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)OCCCS(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc(S(=O)(=O)[O-])cc1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc4cc(S(=O)(=O)[O-])ccc4c1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4OC(=O)C5C4OC1C5C(=O)OCCS(=O)(=O)[O-])(C3)C2
InChIInChI=1S/2C32H38O10S.C30H28O10S.C26H26O10S.C23H28O10S.C21H24O11S/c1-13(2)19-7-18(8-20(14(3)4)28(19)43(37,38)39)40-29(34)23-22-9-21-24(23)30(35)41-26(21)27(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;1-13(2)19-7-18(43(37,38)39)8-20(14(3)4)26(19)40-29(34)24-22-9-21-23(24)30(35)41-27(21)28(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;31-24-16-5-13-6-17(24)12-30(10-13,11-16)29(34)40-26-21-9-20-23(28(33)39-25(20)26)22(21)27(32)38-18-3-1-15-8-19(41(35,36)37)4-2-14(15)7-18;27-20-12-5-11-6-13(20)10-26(8-11,9-12)25(30)36-22-17-7-16-19(24(29)35-21(16)22)18(17)23(28)34-14-1-3-15(4-2-14)37(31,32)33;24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30;22-13-9-3-8-4-10(13)7-21(5-8,6-9)20(25)32-17-14-11(18(23)29-1-2-33(26,27)28)12-15(30-14)16(17)31-19(12)24/h7-8,13-17,21-24,26-27H,5-6,9-12H2,1-4H3,(H,37,38,39);7-8,13-17,21-24,27-28H,5-6,9-12H2,1-4H3,(H,37,38,39);1-4,7-8,13,16-17,20-23,25-26H,5-6,9-12H2,(H,35,36,37);1-4,11-13,16-19,21-22H,5-10H2,(H,31,32,33);10-16,18-19H,1-9H2,(H,28,29,30);8-12,14-17H,1-7H2,(H,26,27,28)/p-6
InChIKeyLKQFMRVIRFCFST-UHFFFAOYSA-H
XLogP11.99
TPSA928.25 Ų
H-Bond Donors
H-Bond Acceptors61
Rotatable Bonds37
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003315.55
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

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

Analyze 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (CID 159378686) is 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=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)C1C2CC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)OCCCS(=O)(=O)[O-])(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc(S(=O)(=O)[O-])cc1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4CC5C1OC(=O)C5C4C(=O)Oc1ccc4cc(S(=O)(=O)[O-])ccc4c1)(C3)C2.O=C1C2CC3CC1CC(C(=O)OC1C4OC(=O)C5C4OC1C5C(=O)OCCS(=O)(=O)[O-])(C3)C2.
What is the InChIKey of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
The InChIKey is LKQFMRVIRFCFST-UHFFFAOYSA-H. The full InChI is InChI=1S/2C32H38O10S.C30H28O10S.C26H26O10S.C23H28O10S.C21H24O11S/c1-13(2)19-7-18(8-20(14(3)4)28(19)43(37,38)39)40-29(34)23-22-9-21-24(23)30(35)41-26(21)27(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;1-13(2)19-7-18(43(37,38)39)8-20(14(3)4)26(19)40-29(34)24-22-9-21-23(24)30(35)41-27(21)28(22)42-31(36)32-10-15-5-16(11-32)25(33)17(6-15)12-32;31-24-16-5-13-6-17(24)12-30(10-13,11-16)29(34)40-26-21-9-20-23(28(33)39-25(20)26)22(21)27(32)38-18-3-1-15-8-19(41(35,36)37)4-2-14(15)7-18;27-20-12-5-11-6-13(20)10-26(8-11,9-12)25(30)36-22-17-7-16-19(24(29)35-21(16)22)18(17)23(28)34-14-1-3-15(4-2-14)37(31,32)33;24-17-11-4-10-5-12(17)9-23(7-10,8-11)22(27)33-19-13-6-14-16(21(26)32-18(14)19)15(13)20(25)31-2-1-3-34(28,29)30;22-13-9-3-8-4-10(13)7-21(5-8,6-9)20(25)32-17-14-11(18(23)29-1-2-33(26,27)28)12-15(30-14)16(17)31-19(12)24/h7-8,13-17,21-24,26-27H,5-6,9-12H2,1-4H3,(H,37,38,39);7-8,13-17,21-24,27-28H,5-6,9-12H2,1-4H3,(H,37,38,39);1-4,7-8,13,16-17,20-23,25-26H,5-6,9-12H2,(H,35,36,37);1-4,11-13,16-19,21-22H,5-10H2,(H,31,32,33);10-16,18-19H,1-9H2,(H,28,29,30);8-12,14-17H,1-7H2,(H,26,27,28)/p-6.
What are the key properties of 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?
2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate has a molecular weight of 3315.55 g/mol, XLogP of 11.99, 37 rotatable bonds, 0 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-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-9-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-9-carbonyl]oxynaphthalene-2-sulfonate;3-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159378686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).