[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate

C20H34O9 — CID 174093639

IUPAC[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(CO)OC(OC(C)=O)C(C)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H34O9/c1-7-14-16(24)11(4)18(25-12(5)22)20(27-14)29-17-9(2)10(3)19(26-13(6)23)28-15(17)8-21/h9-11,14-21,24H,7-8H2,1-6H3/t9-,10?,11+,14?,15?,16+,17+,18?,19?,20+/m1/s1
InChIKeyDSIRYTIQIWWDDH-LYSQMAFZSA-N
MW418.48 g/mol
LogP0.99
Rot. Bonds6

About [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate

[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate (PubChem CID 174093639) has the molecular formula C20H34O9 and a molecular weight of 418.48 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate
PubChem CID174093639
Molecular FormulaC20H34O9
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(CO)OC(OC(C)=O)C(C)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H34O9/c1-7-14-16(24)11(4)18(25-12(5)22)20(27-14)29-17-9(2)10(3)19(26-13(6)23)28-15(17)8-21/h9-11,14-21,24H,7-8H2,1-6H3/t9-,10?,11+,14?,15?,16+,17+,18?,19?,20+/m1/s1
InChIKeyDSIRYTIQIWWDDH-LYSQMAFZSA-N
XLogP0.99
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,5S,6S)-2-[(2R,3R,5R)-3-acetyloxy-2-[(3S,5S,6S)-6-[(3S,5S,6R)-6-(2-azidoethoxy)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-2-ethyl-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 161031138
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
[(3R,5S,6R)-5-acetyloxy-6-[(3S,5S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 121421604
actinium;(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(2R,3S,6S)-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044812
[(2R,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-5,6-diacetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 66723715
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-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] acetate
CID 91855926
actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 59042947
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101144340
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate (CID 174093639) is [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate is CCC1O[C@@H](O[C@@H]2C(CO)OC(OC(C)=O)C(C)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate?
The InChIKey is DSIRYTIQIWWDDH-LYSQMAFZSA-N. The full InChI is InChI=1S/C20H34O9/c1-7-14-16(24)11(4)18(25-12(5)22)20(27-14)29-17-9(2)10(3)19(26-13(6)23)28-15(17)8-21/h9-11,14-21,24H,7-8H2,1-6H3/t9-,10?,11+,14?,15?,16+,17+,18?,19?,20+/m1/s1.
What are the key properties of [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate?
[(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate has a molecular weight of 418.48 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-[(3S,4R)-6-acetyloxy-2-(hydroxymethyl)-4,5-dimethyloxan-3-yl]oxy-6-ethyl-5-hydroxy-4-methyloxan-3-yl] acetate is sourced from PubChem (CID 174093639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).