trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate

C103H168O32 — CID 157434271

About trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate

trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate (PubChem CID 157434271) has the molecular formula C103H168O32 and a molecular weight of 1918.44 g/mol. Its IUPAC name is trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate.

Molecular Properties

• Compound Name: trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate
• PubChem CID: 157434271
• Molecular Formula: C103H168O32
• Molecular Weight: 1918.44 g/mol
• Exact Mass: 1917.15
• IUPAC Name: trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate
• SMILES: CC1=C(C)C(=O)C(CC[C@](C)(O)CCC(=O)O)=CC1=O.CC1=C(C)C(=O)C(CC[C@]2(C)CCC(=O)O2)=CC1=O.Cc1c(O)cc(CC[C@](C)(O)CCC(=O)O)c(O)c1C.Cc1c(O)cc(CC[C@]2(C)CCC(=O)O2)c(O)c1C.Cc1c(O)cc2c(c1C)O[C@](C)(CCC(=O)O)CC2.Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC2.O.O.[H][H].[H][H].[OH-].[OH-].[OH-].[OH3+].[OH3+].[OH3+]
• InChI: InChI=1S/C28H48O2.C15H22O5.C15H20O5.C15H20O4.C15H18O4.C15H20O4.8H2O.2H2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28;2*1-9-10(2)14(19)11(8-12(9)16)4-6-15(3,20)7-5-13(17)18;2*1-9-10(2)14(18)11(8-12(9)16)4-6-15(3)7-5-13(17)19-15;1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18;;;;;;;;;;/h19-22,29H,8-18H2,1-7H3;8,16,19-20H,4-7H2,1-3H3,(H,17,18);8,20H,4-7H2,1-3H3,(H,17,18);8,16,18H,4-7H2,1-3H3;8H,4-7H2,1-3H3;8,16H,4-7H2,1-3H3,(H,17,18);8*1H2;2*1H/t21-,22-,28+;5*15-;;;;;;;;;;/m000110........../s1
• InChIKey: QIRYVKHVABRGQM-VXYURGGQSA-N
• XLogP: 16.12
• TPSA: 665.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.44
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate?

The IUPAC name of trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate (CID 157434271) is trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate.

What is the SMILES notation for trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate?

The canonical SMILES for trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate is CC1=C(C)C(=O)C(CC[C@](C)(O)CCC(=O)O)=CC1=O.CC1=C(C)C(=O)C(CC[C@]2(C)CCC(=O)O2)=CC1=O.Cc1c(O)cc(CC[C@](C)(O)CCC(=O)O)c(O)c1C.Cc1c(O)cc(CC[C@]2(C)CCC(=O)O2)c(O)c1C.Cc1c(O)cc2c(c1C)O[C@](C)(CCC(=O)O)CC2.Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC2.O.O.[H][H].[H][H].[OH-].[OH-].[OH-].[OH3+].[OH3+].[OH3+].

What is the InChIKey of trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate?

The InChIKey is QIRYVKHVABRGQM-VXYURGGQSA-N. The full InChI is InChI=1S/C28H48O2.C15H22O5.C15H20O5.C15H20O4.C15H18O4.C15H20O4.8H2O.2H2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28;2*1-9-10(2)14(19)11(8-12(9)16)4-6-15(3,20)7-5-13(17)18;2*1-9-10(2)14(18)11(8-12(9)16)4-6-15(3)7-5-13(17)19-15;1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18;;;;;;;;;;/h19-22,29H,8-18H2,1-7H3;8,16,19-20H,4-7H2,1-3H3,(H,17,18);8,20H,4-7H2,1-3H3,(H,17,18);8,16,18H,4-7H2,1-3H3;8H,4-7H2,1-3H3;8,16H,4-7H2,1-3H3,(H,17,18);8*1H2;2*1H/t21-,22-,28+;5*15-;;;;;;;;;;/m000110........../s1.

What are the key properties of trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate?

trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate has a molecular weight of 1918.44 g/mol, XLogP of 16.12, 33 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for trioxidanium;(5R)-5-[2-(2,5-dihydroxy-3,4-dimethylphenyl)ethyl]-5-methyloxolan-2-one;(4S)-6-(2,5-dihydroxy-3,4-dimethylphenyl)-4-hydroxy-4-methylhexanoic acid;(4S)-6-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-hydroxy-4-methylhexanoic acid;2,3-dimethyl-5-[2-[(2R)-2-methyl-5-oxooxolan-2-yl]ethyl]cyclohexa-2,5-diene-1,4-dione;3-[(2S)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]propanoic acid;molecular hydrogen;(2R)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;trihydroxide;dihydrate is sourced from PubChem (CID 157434271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).