(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C24H46O10S — CID 53316935

IUPAC(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H46O10S/c25-14-17-20(28)21(29)22(30)24(33-17)34-23-16(27)13-19(32-18(23)15-26)31-11-9-7-5-3-1-2-4-6-8-10-12-35/h16-30,35H,1-15H2/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m1/s1
InChIKeyXDAYRUFVBXUGIK-XMODHHRKSA-N
MW526.69 g/mol
LogP0.49
Rot. Bonds17

About (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53316935) has the molecular formula C24H46O10S and a molecular weight of 526.69 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53316935
Molecular FormulaC24H46O10S
Molecular Weight526.69 g/mol
Exact Mass526.28
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H46O10S/c25-14-17-20(28)21(29)22(30)24(33-17)34-23-16(27)13-19(32-18(23)15-26)31-11-9-7-5-3-1-2-4-6-8-10-12-35/h16-30,35H,1-15H2/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m1/s1
InChIKeyXDAYRUFVBXUGIK-XMODHHRKSA-N
XLogP0.49
TPSA158.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53316935) is (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XDAYRUFVBXUGIK-XMODHHRKSA-N. The full InChI is InChI=1S/C24H46O10S/c25-14-17-20(28)21(29)22(30)24(33-17)34-23-16(27)13-19(32-18(23)15-26)31-11-9-7-5-3-1-2-4-6-8-10-12-35/h16-30,35H,1-15H2/t16-,17-,18-,19+,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 526.69 g/mol, XLogP of 0.49, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,6S)-4-hydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53316935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).