(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol

C15H28O13 — CID 140632524

IUPAC(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol
SMILESC[C@]1(O)O[C@H]([C@@H](O)CO[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H28O13/c1-15(25)13(24)9(22)8(21)12(28-15)5(18)3-26-14-10(23)6(19)7(20)11(27-14)4(17)2-16/h4-14,16-25H,2-3H2,1H3/t4-,5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyKQMLDXJEWZCNOX-WSRIKQJVSA-N
MW416.38 g/mol
LogP-6.29
Rot. Bonds6

About (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol (PubChem CID 140632524) has the molecular formula C15H28O13 and a molecular weight of 416.38 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol
PubChem CID140632524
Molecular FormulaC15H28O13
Molecular Weight416.38 g/mol
Exact Mass416.15
IUPAC Name(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol
SMILESC[C@]1(O)O[C@H]([C@@H](O)CO[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H28O13/c1-15(25)13(24)9(22)8(21)12(28-15)5(18)3-26-14-10(23)6(19)7(20)11(27-14)4(17)2-16/h4-14,16-25H,2-3H2,1H3/t4-,5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyKQMLDXJEWZCNOX-WSRIKQJVSA-N
XLogP-6.29
TPSA229.99 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500416.38
LogP ≤ 5-6.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol (CID 140632524) is (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol is C[C@]1(O)O[C@H]([C@@H](O)CO[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol?
The InChIKey is KQMLDXJEWZCNOX-WSRIKQJVSA-N. The full InChI is InChI=1S/C15H28O13/c1-15(25)13(24)9(22)8(21)12(28-15)5(18)3-26-14-10(23)6(19)7(20)11(27-14)4(17)2-16/h4-14,16-25H,2-3H2,1H3/t4-,5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol has a molecular weight of 416.38 g/mol, XLogP of -6.29, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-2-methyloxane-2,3,4,5-tetrol is sourced from PubChem (CID 140632524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).