(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol

C14H26O9S2 — CID 5288723

IUPAC(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@@H](S[C@H]2O[C@H](CO)[C@@H](SC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O9S2/c1-21-13-9(19)7(17)12(6(4-16)22-13)25-14-10(20)8(18)11(24-2)5(3-15)23-14/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyCPDFJMPWQUUYDT-OLYDTGNASA-N
MW402.49 g/mol
LogP-2.66
Rot. Bonds6

About (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol

(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol (PubChem CID 5288723) has the molecular formula C14H26O9S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
PubChem CID5288723
Molecular FormulaC14H26O9S2
Molecular Weight402.49 g/mol
Exact Mass402.10
IUPAC Name(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
SMILESCO[C@H]1O[C@H](CO)[C@@H](S[C@H]2O[C@H](CO)[C@@H](SC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O9S2/c1-21-13-9(19)7(17)12(6(4-16)22-13)25-14-10(20)8(18)11(24-2)5(3-15)23-14/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-/m1/s1
InChIKeyCPDFJMPWQUUYDT-OLYDTGNASA-N
XLogP-2.66
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500402.49
LogP ≤ 5-2.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol (CID 5288723) is (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol is CO[C@H]1O[C@H](CO)[C@@H](S[C@H]2O[C@H](CO)[C@@H](SC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol?
The InChIKey is CPDFJMPWQUUYDT-OLYDTGNASA-N. The full InChI is InChI=1S/C14H26O9S2/c1-21-13-9(19)7(17)12(6(4-16)22-13)25-14-10(20)8(18)11(24-2)5(3-15)23-14/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol?
(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol has a molecular weight of 402.49 g/mol, XLogP of -2.66, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methylsulfanyloxan-2-yl]sulfanyl-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol is sourced from PubChem (CID 5288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).