ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol

C22H46O11 — CID 177057754

IUPACethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol
SMILESCC.CC1COC(OC2COC(OC3CC(O)C(C)O[C@@H]3CO)C(O)C2)C(O)C1.CO.CO
InChIInChI=1S/C18H32O9.C2H6.2CH4O/c1-9-3-13(21)17(23-7-9)26-11-4-14(22)18(24-8-11)27-15-5-12(20)10(2)25-16(15)6-19;3*1-2/h9-22H,3-8H2,1-2H3;1-2H3;2*2H,1H3/t9?,10?,11?,12?,13?,14?,15?,16-,17?,18?;;;/m1.../s1
InChIKeyGVZQMDAPSJQENK-NAKRJXAKSA-N
MW486.60 g/mol
LogP-0.62
Rot. Bonds5

About ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol

ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol (PubChem CID 177057754) has the molecular formula C22H46O11 and a molecular weight of 486.60 g/mol. Its IUPAC name is ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol.

Molecular Properties

Compound Nameethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol
PubChem CID177057754
Molecular FormulaC22H46O11
Molecular Weight486.60 g/mol
Exact Mass486.30
IUPAC Nameethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol
SMILESCC.CC1COC(OC2COC(OC3CC(O)C(C)O[C@@H]3CO)C(O)C2)C(O)C1.CO.CO
InChIInChI=1S/C18H32O9.C2H6.2CH4O/c1-9-3-13(21)17(23-7-9)26-11-4-14(22)18(24-8-11)27-15-5-12(20)10(2)25-16(15)6-19;3*1-2/h9-22H,3-8H2,1-2H3;1-2H3;2*2H,1H3/t9?,10?,11?,12?,13?,14?,15?,16-,17?,18?;;;/m1.../s1
InChIKeyGVZQMDAPSJQENK-NAKRJXAKSA-N
XLogP-0.62
TPSA167.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.60
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol with MolForge

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Launch Full Analysis

Related Compounds

(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol
CID 177057755
(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol
CID 91516451
(2S,5S)-2-[5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 142436964
(2R,3S,4R,6R)-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4-diol
CID 147119634
(2R,3R,5S)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-3,5-diol
CID 71070700
6-(hydroxymethyl)-2,5-dimethoxyoxan-3-ol
CID 146226308
3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 162768130
(2S,3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-3-methoxyoxane-2,5-diol
CID 91855274
(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6R)-4-[(2R,3R,5R,6R)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91851654
(3R,4S,5R,6S)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5S,6R)-5-hydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,4-triol
CID 91855739
2-[2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
CID 118049141
[(2R,3S,5R)-5-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoxan-2-yl]methanolate
CID 147119633

Frequently Asked Questions

What is the IUPAC name of ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol?
The IUPAC name of ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol (CID 177057754) is ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol.
What is the SMILES notation for ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol?
The canonical SMILES for ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol is CC.CC1COC(OC2COC(OC3CC(O)C(C)O[C@@H]3CO)C(O)C2)C(O)C1.CO.CO.
What is the InChIKey of ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol?
The InChIKey is GVZQMDAPSJQENK-NAKRJXAKSA-N. The full InChI is InChI=1S/C18H32O9.C2H6.2CH4O/c1-9-3-13(21)17(23-7-9)26-11-4-14(22)18(24-8-11)27-15-5-12(20)10(2)25-16(15)6-19;3*1-2/h9-22H,3-8H2,1-2H3;1-2H3;2*2H,1H3/t9?,10?,11?,12?,13?,14?,15?,16-,17?,18?;;;/m1.../s1.
What are the key properties of ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol?
ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol has a molecular weight of 486.60 g/mol, XLogP of -0.62, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6R)-5-[3-hydroxy-5-(3-hydroxy-5-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxan-3-ol;methanol is sourced from PubChem (CID 177057754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).