(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol

C18H32O13 — CID 162948335

IUPAC(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O13/c1-5-8(20)10(22)15(18(26-3)28-5)31-17-13(25)11(23)14(6(2)29-17)30-16-12(24)9(21)7(19)4-27-16/h5-25H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18-/m0/s1
InChIKeyRQEBJXSSOUWTJY-HSHMRRSUSA-N
MW456.44 g/mol
LogP-4.22
Rot. Bonds5

About (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol

(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 162948335) has the molecular formula C18H32O13 and a molecular weight of 456.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID162948335
Molecular FormulaC18H32O13
Molecular Weight456.44 g/mol
Exact Mass456.18
IUPAC Name(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H32O13/c1-5-8(20)10(22)15(18(26-3)28-5)31-17-13(25)11(23)14(6(2)29-17)30-16-12(24)9(21)7(19)4-27-16/h5-25H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18-/m0/s1
InChIKeyRQEBJXSSOUWTJY-HSHMRRSUSA-N
XLogP-4.22
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.44
LogP ≤ 5-4.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 10257799
(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853985
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-4-hydroxy-6-methoxy-2-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163115163
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 10924935
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 54220303
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 101060857
(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol
CID 91852203
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-methoxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 139084048
(2S,3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 124904131
[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 91853860
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-6-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91858607

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol (CID 162948335) is (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol is CO[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is RQEBJXSSOUWTJY-HSHMRRSUSA-N. The full InChI is InChI=1S/C18H32O13/c1-5-8(20)10(22)15(18(26-3)28-5)31-17-13(25)11(23)14(6(2)29-17)30-16-12(24)9(21)7(19)4-27-16/h5-25H,4H2,1-3H3/t5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol?
(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 456.44 g/mol, XLogP of -4.22, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 162948335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).