(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate

C15H25O14- — CID 137333912

IUPAC(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate
SMILESO=C([O-])[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26O14/c16-1-5(8(19)10(21)13(24)25)28-15-12(23)9(20)6(3-27-15)29-14-11(22)7(18)4(17)2-26-14/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7+,8+,9+,10-,11-,12-,14+,15+/m1/s1
InChIKeyBVISSQNVOKXBRV-WKURFPTNSA-M
MW429.35 g/mol
LogP-7.26
Rot. Bonds8

About (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate

(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate (PubChem CID 137333912) has the molecular formula C15H25O14- and a molecular weight of 429.35 g/mol. Its IUPAC name is (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate.

Molecular Properties

Compound Name(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate
PubChem CID137333912
Molecular FormulaC15H25O14-
Molecular Weight429.35 g/mol
Exact Mass429.12
IUPAC Name(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate
SMILESO=C([O-])[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26O14/c16-1-5(8(19)10(21)13(24)25)28-15-12(23)9(20)6(3-27-15)29-14-11(22)7(18)4(17)2-26-14/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7+,8+,9+,10-,11-,12-,14+,15+/m1/s1
InChIKeyBVISSQNVOKXBRV-WKURFPTNSA-M
XLogP-7.26
TPSA238.89 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500429.35
LogP ≤ 5-7.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate?
The IUPAC name of (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate (CID 137333912) is (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate.
What is the SMILES notation for (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate?
The canonical SMILES for (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate is O=C([O-])[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[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 (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate?
The InChIKey is BVISSQNVOKXBRV-WKURFPTNSA-M. The full InChI is InChI=1S/C15H26O14/c16-1-5(8(19)10(21)13(24)25)28-15-12(23)9(20)6(3-27-15)29-14-11(22)7(18)4(17)2-26-14/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7+,8+,9+,10-,11-,12-,14+,15+/m1/s1.
What are the key properties of (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate?
(2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate has a molecular weight of 429.35 g/mol, XLogP of -7.26, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,3,5-trihydroxypentanoate is sourced from PubChem (CID 137333912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).