hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate

C48H86O55S8 — CID 140519608

About hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate

hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate (PubChem CID 140519608) has the molecular formula C48H86O55S8 and a molecular weight of 1799.70 g/mol. Its IUPAC name is hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate.

Molecular Properties

• Compound Name: hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate
• PubChem CID: 140519608
• Molecular Formula: C48H86O55S8
• Molecular Weight: 1799.70 g/mol
• Exact Mass: 1798.17
• IUPAC Name: hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate
• SMILES: COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@H](OC)O[C@H]3COC)O[C@H]2COC)[C@@H](OC)C(OC)[C@@H]1O[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](S(=O)OOO)C(OSOOO)C3OSOOO)C(OSOOO)C2OS(=O)(=O)O)C(OC)[C@@H]1OC
• InChI: InChI=1S/C48H86O55S8/c1-66-13-19-25(30(69-4)36(73-8)43(77-12)81-19)87-44-37(74-9)31(70-5)26(20(82-44)14-67-2)88-45-38(75-10)32(71-6)27(21(83-45)15-68-3)89-46-39(76-11)33(72-7)28(22(84-46)16-78-108(54,55)56)90-48-41(95-111(63,64)65)34(92-104-100-96-49)29(23(85-48)17-79-109(57,58)59)91-47-40(94-106-102-98-51)35(93-105-101-97-50)42(107(53)103-99-52)24(86-47)18-80-110(60,61)62/h19-52H,13-18H2,1-12H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/t19-,20-,21?,22?,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?,33?,34?,35?,36?,37?,38-,39-,40?,41?,42+,43+,44+,45-,46-,47+,48-,107?/m0/s1
• InChIKey: ROMDWDGMIXYXTG-MGHTWUHNSA-N
• XLogP: -3.82
• TPSA: 666.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 54
• Rotatable Bonds: 51
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.70
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate?

The IUPAC name of hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate (CID 140519608) is hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate.

What is the SMILES notation for hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate?

The canonical SMILES for hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate is COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@H](OC)O[C@H]3COC)O[C@H]2COC)[C@@H](OC)C(OC)[C@@H]1O[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O[C@H]3O[C@@H](COS(=O)(=O)O)[C@@H](S(=O)OOO)C(OSOOO)C3OSOOO)C(OSOOO)C2OS(=O)(=O)O)C(OC)[C@@H]1OC.

What is the InChIKey of hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate?

The InChIKey is ROMDWDGMIXYXTG-MGHTWUHNSA-N. The full InChI is InChI=1S/C48H86O55S8/c1-66-13-19-25(30(69-4)36(73-8)43(77-12)81-19)87-44-37(74-9)31(70-5)26(20(82-44)14-67-2)88-45-38(75-10)32(71-6)27(21(83-45)15-68-3)89-46-39(76-11)33(72-7)28(22(84-46)16-78-108(54,55)56)90-48-41(95-111(63,64)65)34(92-104-100-96-49)29(23(85-48)17-79-109(57,58)59)91-47-40(94-106-102-98-51)35(93-105-101-97-50)42(107(53)103-99-52)24(86-47)18-80-110(60,61)62/h19-52H,13-18H2,1-12H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/t19-,20-,21?,22?,23-,24-,25+,26+,27+,28+,29+,30?,31?,32?,33?,34?,35?,36?,37?,38-,39-,40?,41?,42+,43+,44+,45-,46-,47+,48-,107?/m0/s1.

What are the key properties of hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate?

hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate has a molecular weight of 1799.70 g/mol, XLogP of -3.82, 51 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for hydroperoxy (2S,3R,6S)-6-[(2S,3R,6S)-6-[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(2S,3R,6R)-4,5-dimethoxy-2-(methoxymethyl)-6-[(2S,3R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-2-(sulfooxymethyl)-4-(trioxidanylsulfanyloxy)oxan-3-yl]oxy-2-(sulfooxymethyl)-4,5-bis(trioxidanylsulfanyloxy)oxane-3-sulfinate is sourced from PubChem (CID 140519608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).