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

C24H46O11S — CID 53324865

IUPAC(3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H46O11S/c25-13-15-17(27)18(28)20(30)24(33-15)35-22-16(14-26)34-23(21(31)19(22)29)32-11-9-7-5-3-1-2-4-6-8-10-12-36/h15-31,36H,1-14H2/t15-,16-,17+,18+,19-,20-,21-,22-,23-,24?/m1/s1
InChIKeyQMFGBEZGNANPPC-VIKDOMDASA-N
MW542.69 g/mol
LogP-0.54
Rot. Bonds17

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

(3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53324865) has the molecular formula C24H46O11S and a molecular weight of 542.69 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53324865
Molecular FormulaC24H46O11S
Molecular Weight542.69 g/mol
Exact Mass542.28
IUPAC Name(3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H46O11S/c25-13-15-17(27)18(28)20(30)24(33-15)35-22-16(14-26)34-23(21(31)19(22)29)32-11-9-7-5-3-1-2-4-6-8-10-12-36/h15-31,36H,1-14H2/t15-,16-,17+,18+,19-,20-,21-,22-,23-,24?/m1/s1
InChIKeyQMFGBEZGNANPPC-VIKDOMDASA-N
XLogP-0.54
TPSA178.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 5-0.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53324865) is (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QMFGBEZGNANPPC-VIKDOMDASA-N. The full InChI is InChI=1S/C24H46O11S/c25-13-15-17(27)18(28)20(30)24(33-15)35-22-16(14-26)34-23(21(31)19(22)29)32-11-9-7-5-3-1-2-4-6-8-10-12-36/h15-31,36H,1-14H2/t15-,16-,17+,18+,19-,20-,21-,22-,23-,24?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 542.69 g/mol, XLogP of -0.54, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(12-sulfanyldodecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53324865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).