5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol

C21H38O13 — CID 155455677

IUPAC5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol
SMILESCCC1OC(O)C(C)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2C)C(O)C1O
InChIInChI=1S/C21H38O13/c1-4-9-17(13(25)7(2)19(29)30-9)34-21-16(28)15(27)18(11(6-23)32-21)33-20-8(3)12(24)14(26)10(5-22)31-20/h7-29H,4-6H2,1-3H3
InChIKeyRYDJYOIPCPMZDO-UHFFFAOYSA-N
MW498.52 g/mol
LogP-3.60
Rot. Bonds7

About 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol

5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol (PubChem CID 155455677) has the molecular formula C21H38O13 and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol.

Molecular Properties

Compound Name5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol
PubChem CID155455677
Molecular FormulaC21H38O13
Molecular Weight498.52 g/mol
Exact Mass498.23
IUPAC Name5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol
SMILESCCC1OC(O)C(C)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2C)C(O)C1O
InChIInChI=1S/C21H38O13/c1-4-9-17(13(25)7(2)19(29)30-9)34-21-16(28)15(27)18(11(6-23)32-21)33-20-8(3)12(24)14(26)10(5-22)31-20/h7-29H,4-6H2,1-3H3
InChIKeyRYDJYOIPCPMZDO-UHFFFAOYSA-N
XLogP-3.60
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.52
LogP ≤ 5-3.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol with MolForge

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Related Compounds

(2S,5R)-2-[(2S,3S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122496168
2-[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-ethyl-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-ethyl-5-methyloxane-3,4-diol;ethane
CID 158317864
ethanol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 68787195
(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 156615824
(2R,3R,4S,5S,6S)-2-ethyl-6-[(2R,3R,4R,5S,6S)-2-ethyl-6-[(2R,3R,4R,5S,6R)-2-ethyl-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 163711682
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 131705644
2-(hydroxy(113C)methyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy(2,3,4,5,6-13C5)oxane-3,4,5-triol
CID 169435877
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 98148766
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91860101
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 11908385
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124916944
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131769789

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol?
The IUPAC name of 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol (CID 155455677) is 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol.
What is the SMILES notation for 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol?
The canonical SMILES for 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol is CCC1OC(O)C(C)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2C)C(O)C1O.
What is the InChIKey of 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol?
The InChIKey is RYDJYOIPCPMZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O13/c1-4-9-17(13(25)7(2)19(29)30-9)34-21-16(28)15(27)18(11(6-23)32-21)33-20-8(3)12(24)14(26)10(5-22)31-20/h7-29H,4-6H2,1-3H3.
What are the key properties of 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol?
5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol has a molecular weight of 498.52 g/mol, XLogP of -3.60, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-ethyl-3-methyloxane-2,4-diol is sourced from PubChem (CID 155455677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).