lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide

C55H63LiO26 — CID 167629354

IUPAClithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide
SMILESC1CCOC1.COC(=O)c1ccc(COc2cccc(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2C=O)cc1.O=Cc1c(OCc2ccc(C(=O)O)cc2)cccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Li+].[OH-]
InChIInChI=1S/C30H32O14.C21H22O10.C4H8O.Li.H2O/c1-16(32)38-15-25-26(40-17(2)33)27(41-18(3)34)28(42-19(4)35)30(44-25)43-24-8-6-7-23(22(24)13-31)39-14-20-9-11-21(12-10-20)29(36)37-5;22-8-13-14(29-10-11-4-6-12(7-5-11)20(27)28)2-1-3-15(13)30-21-19(26)18(25)17(24)16(9-23)31-21;1-2-4-5-3-1;;/h6-13,25-28,30H,14-15H2,1-5H3;1-8,16-19,21,23-26H,9-10H2,(H,27,28);1-4H2;;1H2/q;;;+1;/p-1/t25-,26-,27+,28-,30?;16-,17-,18+,19-,21?;;;/m11.../s1
InChIKeyNOIQQDWUUHALJY-MNMQEXIJSA-M
MW1147.02 g/mol
LogP-0.09
Rot. Bonds20

About lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide

lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide (PubChem CID 167629354) has the molecular formula C55H63LiO26 and a molecular weight of 1147.02 g/mol. Its IUPAC name is lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide.

Molecular Properties

Compound Namelithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide
PubChem CID167629354
Molecular FormulaC55H63LiO26
Molecular Weight1147.02 g/mol
Exact Mass1146.38
IUPAC Namelithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide
SMILESC1CCOC1.COC(=O)c1ccc(COc2cccc(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2C=O)cc1.O=Cc1c(OCc2ccc(C(=O)O)cc2)cccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Li+].[OH-]
InChIInChI=1S/C30H32O14.C21H22O10.C4H8O.Li.H2O/c1-16(32)38-15-25-26(40-17(2)33)27(41-18(3)34)28(42-19(4)35)30(44-25)43-24-8-6-7-23(22(24)13-31)39-14-20-9-11-21(12-10-20)29(36)37-5;22-8-13-14(29-10-11-4-6-12(7-5-11)20(27)28)2-1-3-15(13)30-21-19(26)18(25)17(24)16(9-23)31-21;1-2-4-5-3-1;;/h6-13,25-28,30H,14-15H2,1-5H3;1-8,16-19,21,23-26H,9-10H2,(H,27,28);1-4H2;;1H2/q;;;+1;/p-1/t25-,26-,27+,28-,30?;16-,17-,18+,19-,21?;;;/m11.../s1
InChIKeyNOIQQDWUUHALJY-MNMQEXIJSA-M
XLogP-0.09
TPSA378.47 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.02
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(2-bromoacetyl)-3-phenylmethoxyphenoxy]oxan-2-yl]methyl acetate
CID 10818022
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)oxan-2-yl]methyl acetate
CID 24838383
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323

Frequently Asked Questions

What is the IUPAC name of lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide?
The IUPAC name of lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide (CID 167629354) is lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide.
What is the SMILES notation for lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide?
The canonical SMILES for lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide is C1CCOC1.COC(=O)c1ccc(COc2cccc(OC3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2C=O)cc1.O=Cc1c(OCc2ccc(C(=O)O)cc2)cccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.[Li+].[OH-].
What is the InChIKey of lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide?
The InChIKey is NOIQQDWUUHALJY-MNMQEXIJSA-M. The full InChI is InChI=1S/C30H32O14.C21H22O10.C4H8O.Li.H2O/c1-16(32)38-15-25-26(40-17(2)33)27(41-18(3)34)28(42-19(4)35)30(44-25)43-24-8-6-7-23(22(24)13-31)39-14-20-9-11-21(12-10-20)29(36)37-5;22-8-13-14(29-10-11-4-6-12(7-5-11)20(27)28)2-1-3-15(13)30-21-19(26)18(25)17(24)16(9-23)31-21;1-2-4-5-3-1;;/h6-13,25-28,30H,14-15H2,1-5H3;1-8,16-19,21,23-26H,9-10H2,(H,27,28);1-4H2;;1H2/q;;;+1;/p-1/t25-,26-,27+,28-,30?;16-,17-,18+,19-,21?;;;/m11.../s1.
What are the key properties of lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide?
lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide has a molecular weight of 1147.02 g/mol, XLogP of -0.09, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[[2-formyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoic acid;methyl 4-[[2-formyl-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]methyl]benzoate;oxolane;hydroxide is sourced from PubChem (CID 167629354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).