(2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol

C25H50O11 — CID 126626190

IUPAC(2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol
SMILESCCC(CC)O[C@@H](C)C(COC)OC(OC1C(O)C(OC)[C@H](C(O)(CC)CC)O[C@H]1CO)[C@H](O)OC
InChIInChI=1S/C25H50O11/c1-9-16(10-2)33-15(5)18(14-30-6)35-24(23(28)32-8)36-20-17(13-26)34-22(21(31-7)19(20)27)25(29,11-3)12-4/h15-24,26-29H,9-14H2,1-8H3/t15-,17-,18?,19?,20?,21?,22+,23+,24?/m0/s1
InChIKeyXMRZMBCZSKWYEJ-LPUKJQKBSA-N
MW526.66 g/mol
LogP0.97
Rot. Bonds18

About (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol

(2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol (PubChem CID 126626190) has the molecular formula C25H50O11 and a molecular weight of 526.66 g/mol. Its IUPAC name is (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol.

Molecular Properties

Compound Name(2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol
PubChem CID126626190
Molecular FormulaC25H50O11
Molecular Weight526.66 g/mol
Exact Mass526.34
IUPAC Name(2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol
SMILESCCC(CC)O[C@@H](C)C(COC)OC(OC1C(O)C(OC)[C@H](C(O)(CC)CC)O[C@H]1CO)[C@H](O)OC
InChIInChI=1S/C25H50O11/c1-9-16(10-2)33-15(5)18(14-30-6)35-24(23(28)32-8)36-20-17(13-26)34-22(21(31-7)19(20)27)25(29,11-3)12-4/h15-24,26-29H,9-14H2,1-8H3/t15-,17-,18?,19?,20?,21?,22+,23+,24?/m0/s1
InChIKeyXMRZMBCZSKWYEJ-LPUKJQKBSA-N
XLogP0.97
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

6-ethyl-2-(3-hydroxypentan-3-yl)-5-pentan-3-yloxyoxane-3,4-diol
CID 149285586
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)oxane-3,4,5-triol
CID 101088444
2-(3-ethyl-2-methylpentan-3-yl)-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 134345194
(3R,4R,5S,6R)-2-butan-2-yl-6-(hydroxymethyl)-5-pentan-3-yloxyoxane-3,4-diol
CID 137470121
(2S,3S,4R,5R,6S,7S)-7-(hydroxymethyl)-6-methoxyoxepane-2,3,4,5-tetrol
CID 90798926
(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
CID 90347071
(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 129095439
(2R,3S,4S,5R)-5-(hydroxymethyl)-4-methoxyoxolane-2,3-diol
CID 130976876
5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 174070967
(2R,3S,4R,5R,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,5-triol
CID 97050066
(3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxyoxane-2,3,5-triol
CID 90472763
(2S,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)-4-methoxy(2,3,4,5,6-13C5)oxane-2,3,5-triol
CID 171713800

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol?
The IUPAC name of (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol (CID 126626190) is (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol.
What is the SMILES notation for (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol?
The canonical SMILES for (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol is CCC(CC)O[C@@H](C)C(COC)OC(OC1C(O)C(OC)[C@H](C(O)(CC)CC)O[C@H]1CO)[C@H](O)OC.
What is the InChIKey of (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol?
The InChIKey is XMRZMBCZSKWYEJ-LPUKJQKBSA-N. The full InChI is InChI=1S/C25H50O11/c1-9-16(10-2)33-15(5)18(14-30-6)35-24(23(28)32-8)36-20-17(13-26)34-22(21(31-7)19(20)27)25(29,11-3)12-4/h15-24,26-29H,9-14H2,1-8H3/t15-,17-,18?,19?,20?,21?,22+,23+,24?/m0/s1.
What are the key properties of (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol?
(2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol has a molecular weight of 526.66 g/mol, XLogP of 0.97, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-3-[(2R)-2-hydroxy-2-methoxy-1-[(3S)-1-methoxy-3-pentan-3-yloxybutan-2-yl]oxyethoxy]-2-(hydroxymethyl)-6-(3-hydroxypentan-3-yl)-5-methoxyoxan-4-ol is sourced from PubChem (CID 126626190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).