(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol

C19H33O13S- — CID 59984024

IUPAC(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol
SMILESCOC[C@H]1OC2COC([C@H]2COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H]1O
InChIInChI=1S/C19H34O13S/c1-19(9-20)18(30-33-32-31-23)11(4-24-2)15(21)14(29-19)7-26-5-10-12-8-27-17(10)16(22)13(28-12)6-25-3/h10-18,20-23H,4-9H2,1-3H3/p-1/t10-,11-,12?,13+,14-,15?,16+,17?,18-,19?/m0/s1
InChIKeyGZXIIWSTNPXBGI-PZMJFLQSSA-M
MW501.53 g/mol
LogP-2.26
Rot. Bonds13

About (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol

(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 59984024) has the molecular formula C19H33O13S- and a molecular weight of 501.53 g/mol. Its IUPAC name is (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID59984024
Molecular FormulaC19H33O13S-
Molecular Weight501.53 g/mol
Exact Mass501.16
IUPAC Name(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol
SMILESCOC[C@H]1OC2COC([C@H]2COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H]1O
InChIInChI=1S/C19H34O13S/c1-19(9-20)18(30-33-32-31-23)11(4-24-2)15(21)14(29-19)7-26-5-10-12-8-27-17(10)16(22)13(28-12)6-25-3/h10-18,20-23H,4-9H2,1-3H3/p-1/t10-,11-,12?,13+,14-,15?,16+,17?,18-,19?/m0/s1
InChIKeyGZXIIWSTNPXBGI-PZMJFLQSSA-M
XLogP-2.26
TPSA166.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol (CID 59984024) is (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol is COC[C@H]1OC2COC([C@H]2COC[C@@H]2OC(C)(CO)[C@@H](OSOO[O-])[C@@H](COC)C2O)[C@@H]1O.
What is the InChIKey of (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is GZXIIWSTNPXBGI-PZMJFLQSSA-M. The full InChI is InChI=1S/C19H34O13S/c1-19(9-20)18(30-33-32-31-23)11(4-24-2)15(21)14(29-19)7-26-5-10-12-8-27-17(10)16(22)13(28-12)6-25-3/h10-18,20-23H,4-9H2,1-3H3/p-1/t10-,11-,12?,13+,14-,15?,16+,17?,18-,19?/m0/s1.
What are the key properties of (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
(3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 501.53 g/mol, XLogP of -2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-6-methyl-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 59984024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).