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

C18H31O13S- — CID 58623521

IUPAC(3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol
SMILESCOC[C@H]1OC2CO[C@@H](C1O)[C@H]2COC[C@@H]1OC(CO)[C@@H](OSOO[O-])[C@@H](COC)C1O
InChIInChI=1S/C18H32O13S/c1-23-4-10-15(20)14(27-11(3-19)17(10)29-32-31-30-22)7-25-5-9-12-8-26-18(9)16(21)13(28-12)6-24-2/h9-22H,3-8H2,1-2H3/p-1/t9-,10-,11?,12?,13+,14-,15?,16?,17-,18+/m0/s1
InChIKeyAKBCWKNISUFSJV-VOWZZZOESA-M
MW487.50 g/mol
LogP-2.65
Rot. Bonds13

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

(3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 58623521) has the molecular formula C18H31O13S- and a molecular weight of 487.50 g/mol. Its IUPAC name is (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID58623521
Molecular FormulaC18H31O13S-
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name(3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol
SMILESCOC[C@H]1OC2CO[C@@H](C1O)[C@H]2COC[C@@H]1OC(CO)[C@@H](OSOO[O-])[C@@H](COC)C1O
InChIInChI=1S/C18H32O13S/c1-23-4-10-15(20)14(27-11(3-19)17(10)29-32-31-30-22)7-25-5-9-12-8-26-18(9)16(21)13(28-12)6-24-2/h9-22H,3-8H2,1-2H3/p-1/t9-,10-,11?,12?,13+,14-,15?,16?,17-,18+/m0/s1
InChIKeyAKBCWKNISUFSJV-VOWZZZOESA-M
XLogP-2.65
TPSA166.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 5-2.65
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,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol (CID 58623521) is (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol is COC[C@H]1OC2CO[C@@H](C1O)[C@H]2COC[C@@H]1OC(CO)[C@@H](OSOO[O-])[C@@H](COC)C1O.
What is the InChIKey of (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is AKBCWKNISUFSJV-VOWZZZOESA-M. The full InChI is InChI=1S/C18H32O13S/c1-23-4-10-15(20)14(27-11(3-19)17(10)29-32-31-30-22)7-25-5-9-12-8-26-18(9)16(21)13(28-12)6-24-2/h9-22H,3-8H2,1-2H3/p-1/t9-,10-,11?,12?,13+,14-,15?,16?,17-,18+/m0/s1.
What are the key properties of (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol?
(3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 487.50 g/mol, XLogP of -2.65, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S)-8-[[(2S,4S,5S)-3-hydroxy-6-(hydroxymethyl)-4-(methoxymethyl)-5-oxidoperoxysulfanyloxyoxan-2-yl]methoxymethyl]-3-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 58623521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).