4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate

C37H42N2O15S — CID 155558205

IUPAC4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate
SMILESC=C1C(=O)[C@@]23C(=O)OC[C@@]4(C2CC[C@@H]1[C@H]3OC(=O)CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O
InChIInChI=1S/C37H42N2O15S/c1-21-24-11-12-25-36(26(19-40)35(3,4)16-15-27(36)52-22(2)41)20-51-34(45)37(25,30(21)44)31(24)53-29(43)14-13-28(42)49-17-8-18-50-32-33(39(46)54-38-32)55(47,48)23-9-6-5-7-10-23/h5-7,9-10,19,24-27,31H,1,8,11-18,20H2,2-4H3/t24-,25?,26+,27-,31+,36-,37-/m0/s1
InChIKeyHWSINMZJHWPWTJ-JKTBEVJUSA-N
MW786.81 g/mol
LogP2.41
Rot. Bonds13

About 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate

4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate (PubChem CID 155558205) has the molecular formula C37H42N2O15S and a molecular weight of 786.81 g/mol. Its IUPAC name is 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate.

Molecular Properties

Compound Name4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate
PubChem CID155558205
Molecular FormulaC37H42N2O15S
Molecular Weight786.81 g/mol
Exact Mass786.23
IUPAC Name4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate
SMILESC=C1C(=O)[C@@]23C(=O)OC[C@@]4(C2CC[C@@H]1[C@H]3OC(=O)CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O
InChIInChI=1S/C37H42N2O15S/c1-21-24-11-12-25-36(26(19-40)35(3,4)16-15-27(36)52-22(2)41)20-51-34(45)37(25,30(21)44)31(24)53-29(43)14-13-28(42)49-17-8-18-50-32-33(39(46)54-38-32)55(47,48)23-9-6-5-7-10-23/h5-7,9-10,19,24-27,31H,1,8,11-18,20H2,2-4H3/t24-,25?,26+,27-,31+,36-,37-/m0/s1
InChIKeyHWSINMZJHWPWTJ-JKTBEVJUSA-N
XLogP2.41
TPSA235.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate?
The IUPAC name of 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate (CID 155558205) is 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate.
What is the SMILES notation for 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate?
The canonical SMILES for 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate is C=C1C(=O)[C@@]23C(=O)OC[C@@]4(C2CC[C@@H]1[C@H]3OC(=O)CCC(=O)OCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O.
What is the InChIKey of 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate?
The InChIKey is HWSINMZJHWPWTJ-JKTBEVJUSA-N. The full InChI is InChI=1S/C37H42N2O15S/c1-21-24-11-12-25-36(26(19-40)35(3,4)16-15-27(36)52-22(2)41)20-51-34(45)37(25,30(21)44)31(24)53-29(43)14-13-28(42)49-17-8-18-50-32-33(39(46)54-38-32)55(47,48)23-9-6-5-7-10-23/h5-7,9-10,19,24-27,31H,1,8,11-18,20H2,2-4H3/t24-,25?,26+,27-,31+,36-,37-/m0/s1.
What are the key properties of 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate?
4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate has a molecular weight of 786.81 g/mol, XLogP of 2.41, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1R,2'R,4'S,5S,9S,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] 1-O-[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propyl] butanedioate is sourced from PubChem (CID 155558205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).