2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C36H66O20 — CID 121404919

IUPAC2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(CC)CC1OC(CO)C(O)C(COCC2OC(COCC3OC(CO)C(O)C(O)C3O)C(O)C(COCC3OC(CO)C(O)C(O)C3O)C2O)C1O
InChIInChI=1S/C36H66O20/c1-4-36(3,5-2)6-18-26(40)16(27(41)19(7-37)53-18)10-50-12-22-28(42)17(11-51-14-24-32(46)34(48)30(44)20(8-38)54-24)29(43)23(56-22)13-52-15-25-33(47)35(49)31(45)21(9-39)55-25/h16-35,37-49H,4-15H2,1-3H3
InChIKeyMRWQPLGIDXWEJU-UHFFFAOYSA-N
MW818.90 g/mol
LogP-5.86
Rot. Bonds19

About 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 121404919) has the molecular formula C36H66O20 and a molecular weight of 818.90 g/mol. Its IUPAC name is 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID121404919
Molecular FormulaC36H66O20
Molecular Weight818.90 g/mol
Exact Mass818.41
IUPAC Name2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)(CC)CC1OC(CO)C(O)C(COCC2OC(COCC3OC(CO)C(O)C(O)C3O)C(O)C(COCC3OC(CO)C(O)C(O)C3O)C2O)C1O
InChIInChI=1S/C36H66O20/c1-4-36(3,5-2)6-18-26(40)16(27(41)19(7-37)53-18)10-50-12-22-28(42)17(11-51-14-24-32(46)34(48)30(44)20(8-38)54-24)29(43)23(56-22)13-52-15-25-33(47)35(49)31(45)21(9-39)55-25/h16-35,37-49H,4-15H2,1-3H3
InChIKeyMRWQPLGIDXWEJU-UHFFFAOYSA-N
XLogP-5.86
TPSA327.60 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.90
LogP ≤ 5-5.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Analyze 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129087463
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 90899019
(2S,4R,5S)-2-[[(2S,4R,5S)-2-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol;(2S,4R,5S)-2-[[(3S,4R,6S)-6-[[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(methoxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-(methoxymethyl)oxane-3,4-diol
CID 161244122
(2S,3S,4S,5R)-2-(ethoxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44538123
(2R,4R,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2R,4R,5S)-6-(hydroxymethyl)-5-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxane-2,3,4-triol
CID 160641799
2-[[(5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139318864
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
2-[[6-[[6-[[6-[[6-[[6-[[4,5-dihydroxy-2-(hydroxymethyl)-6-propyloxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 59515151
2-[[6-(ethoxymethyl)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-6-(hydroxymethyl)-5-propyloxane-3,4-diol
CID 118881677
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(3R,4R,5S,6R)-2-tert-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70960673

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 121404919) is 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)(CC)CC1OC(CO)C(O)C(COCC2OC(COCC3OC(CO)C(O)C(O)C3O)C(O)C(COCC3OC(CO)C(O)C(O)C3O)C2O)C1O.
What is the InChIKey of 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MRWQPLGIDXWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O20/c1-4-36(3,5-2)6-18-26(40)16(27(41)19(7-37)53-18)10-50-12-22-28(42)17(11-51-14-24-32(46)34(48)30(44)20(8-38)54-24)29(43)23(56-22)13-52-15-25-33(47)35(49)31(45)21(9-39)55-25/h16-35,37-49H,4-15H2,1-3H3.
What are the key properties of 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 818.90 g/mol, XLogP of -5.86, 19 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-ethyl-2-methylbutyl)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]oxan-4-yl]methoxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 121404919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).