(2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol

C28H52O11S — CID 59897534

IUPAC(2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol
SMILESCCC[C@@]1(C)C(C)(O)[C@](C)(COC[C@@]2(C)C3(C)CO[C@@]2(C)C[C@@](C)(COC)O3)OC(C)(CO)[C@]1(C)OOOOS
InChIInChI=1S/C28H52O11S/c1-12-13-21(3)27(9,30)26(8,35-24(6,15-29)28(21,10)36-37-38-39-40)18-32-17-22(4)23(5)14-20(2,16-31-11)34-25(22,7)19-33-23/h29-30,40H,12-19H2,1-11H3/t20-,21-,22+,23-,24?,25?,26-,27?,28+/m0/s1
InChIKeyPOGLXPUFBGWTNG-OWGZYZQKSA-N
MW596.78 g/mol
LogP3.89
Rot. Bonds13

About (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol

(2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol (PubChem CID 59897534) has the molecular formula C28H52O11S and a molecular weight of 596.78 g/mol. Its IUPAC name is (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol
PubChem CID59897534
Molecular FormulaC28H52O11S
Molecular Weight596.78 g/mol
Exact Mass596.32
IUPAC Name(2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol
SMILESCCC[C@@]1(C)C(C)(O)[C@](C)(COC[C@@]2(C)C3(C)CO[C@@]2(C)C[C@@](C)(COC)O3)OC(C)(CO)[C@]1(C)OOOOS
InChIInChI=1S/C28H52O11S/c1-12-13-21(3)27(9,30)26(8,35-24(6,15-29)28(21,10)36-37-38-39-40)18-32-17-22(4)23(5)14-20(2,16-31-11)34-25(22,7)19-33-23/h29-30,40H,12-19H2,1-11H3/t20-,21-,22+,23-,24?,25?,26-,27?,28+/m0/s1
InChIKeyPOGLXPUFBGWTNG-OWGZYZQKSA-N
XLogP3.89
TPSA123.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol?
The IUPAC name of (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol (CID 59897534) is (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol.
What is the SMILES notation for (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol?
The canonical SMILES for (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol is CCC[C@@]1(C)C(C)(O)[C@](C)(COC[C@@]2(C)C3(C)CO[C@@]2(C)C[C@@](C)(COC)O3)OC(C)(CO)[C@]1(C)OOOOS.
What is the InChIKey of (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol?
The InChIKey is POGLXPUFBGWTNG-OWGZYZQKSA-N. The full InChI is InChI=1S/C28H52O11S/c1-12-13-21(3)27(9,30)26(8,35-24(6,15-29)28(21,10)36-37-38-39-40)18-32-17-22(4)23(5)14-20(2,16-31-11)34-25(22,7)19-33-23/h29-30,40H,12-19H2,1-11H3/t20-,21-,22+,23-,24?,25?,26-,27?,28+/m0/s1.
What are the key properties of (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol?
(2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol has a molecular weight of 596.78 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-6-(hydroxymethyl)-2-[[(3S,5S,8R)-3-(methoxymethyl)-1,3,5,8-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2,3,4,5,6-pentamethyl-4-propyl-5-sulfanylperoxyperoxyoxan-3-ol is sourced from PubChem (CID 59897534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).