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

C22H40O8 — CID 90246506

IUPAC(2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol
SMILESCC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](C)CO[C@H]3C)OC[C@@H](C)[C@@H]2O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C22H40O8/c1-7-15-12(4)18(25)13(5)21(28-15)30-20-17(24)11(3)9-27-22(20)29-19-14(6)26-8-10(2)16(19)23/h10-25H,7-9H2,1-6H3/t10-,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyNBIBYYMAXRFPMH-FTNSQVSPSA-N
MW432.55 g/mol
LogP1.29
Rot. Bonds5

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

(2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol (PubChem CID 90246506) has the molecular formula C22H40O8 and a molecular weight of 432.55 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol
PubChem CID90246506
Molecular FormulaC22H40O8
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name(2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol
SMILESCC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](C)CO[C@H]3C)OC[C@@H](C)[C@@H]2O)[C@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C22H40O8/c1-7-15-12(4)18(25)13(5)21(28-15)30-20-17(24)11(3)9-27-22(20)29-19-14(6)26-8-10(2)16(19)23/h10-25H,7-9H2,1-6H3/t10-,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyNBIBYYMAXRFPMH-FTNSQVSPSA-N
XLogP1.29
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

(3S,4R,6S)-2-ethyl-6-[(3S,4R)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 70820079
(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
(2R,4S,5R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyoxane-2,3,5-triol
CID 126492470
(3R,4S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[[(3S)-2-ethyl-4-methyl-3,4-dihydro-2H-pyran-3-yl]oxy]-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol
CID 90815424
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-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-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
3-(6-ethyl-5-hydroxy-3,4-dimethyloxan-2-yl)oxy-4,6-dimethylcyclohexane-1,2-diol
CID 59612294
(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509
(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59101140
(2R,4R,5R)-5-ethyl-2-methoxy-4-methyloxolan-3-ol
CID 118680820
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-methoxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol;(2R,4S,5S)-6-ethyl-2-[(3R,4S,6S)-2-ethyl-6-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-ol;(3S,4S,6S)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol;(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-6-methoxy-3,5-dimethyloxane
CID 163701937

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol (CID 90246506) is (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol is CC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](C)CO[C@H]3C)OC[C@@H](C)[C@@H]2O)[C@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol?
The InChIKey is NBIBYYMAXRFPMH-FTNSQVSPSA-N. The full InChI is InChI=1S/C22H40O8/c1-7-15-12(4)18(25)13(5)21(28-15)30-20-17(24)11(3)9-27-22(20)29-19-14(6)26-8-10(2)16(19)23/h10-25H,7-9H2,1-6H3/t10-,11-,12-,13-,14+,15-,16+,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol?
(2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol has a molecular weight of 432.55 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-ethyl-6-[(2S,3R,4S,5R)-4-hydroxy-2-[(2S,3R,4S,5R)-4-hydroxy-2,5-dimethyloxan-3-yl]oxy-5-methyloxan-3-yl]oxy-3,5-dimethyloxan-4-ol is sourced from PubChem (CID 90246506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).