(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol

C18H36O18 — CID 68514720

IUPAC(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)OC[C@H]1O[C@H](O)[C@H](OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H36O18/c19-1-4(21)7(23)10(26)13(29)16(31)34-3-6-9(25)12(28)15(18(33)35-6)36-17(32)14(30)11(27)8(24)5(22)2-20/h4-33H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17?,18+/m1/s1
InChIKeyXYTJEXKKJVYBCJ-AEZAMWOTSA-N
MW540.47 g/mol
LogP-9.66
Rot. Bonds15

About (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol

(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol (PubChem CID 68514720) has the molecular formula C18H36O18 and a molecular weight of 540.47 g/mol. Its IUPAC name is (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol
PubChem CID68514720
Molecular FormulaC18H36O18
Molecular Weight540.47 g/mol
Exact Mass540.19
IUPAC Name(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)OC[C@H]1O[C@H](O)[C@H](OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H36O18/c19-1-4(21)7(23)10(26)13(29)16(31)34-3-6-9(25)12(28)15(18(33)35-6)36-17(32)14(30)11(27)8(24)5(22)2-20/h4-33H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17?,18+/m1/s1
InChIKeyXYTJEXKKJVYBCJ-AEZAMWOTSA-N
XLogP-9.66
TPSA331.14 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 5-9.66
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-41-(1,2,3,4,5-pentahydroxypentoxy)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
CID 140604240
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 70678373
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 161112162
(2S,3S,4R,5R)-1-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]peroxyhexane-1,2,3,4,5,6-hexol
CID 87324588
hexane-1,2,3,4,5,6-hexol;1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 174522135
(2S,3R,4S,5R)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 146672638
(2S,4S,5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]nonanoic acid
CID 163193995
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91847251
(2S,3R,4R,5R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 67636216
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 91849070
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol (CID 68514720) is (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)OC[C@H]1O[C@H](O)[C@H](OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol?
The InChIKey is XYTJEXKKJVYBCJ-AEZAMWOTSA-N. The full InChI is InChI=1S/C18H36O18/c19-1-4(21)7(23)10(26)13(29)16(31)34-3-6-9(25)12(28)15(18(33)35-6)36-17(32)14(30)11(27)8(24)5(22)2-20/h4-33H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16?,17?,18+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol?
(2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol has a molecular weight of 540.47 g/mol, XLogP of -9.66, 15 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-1-[[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,6-trihydroxyoxan-2-yl]methoxy]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 68514720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).