3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane

C22H42O13 — CID 160745287

IUPAC3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane
SMILESC.C.CC1(C(=O)O)OC(C)(O)C(C)(O)C(C)(O)C1OC1OC(C)(C(=O)O)C(C)(O)C(C)(O)C1(C)O
InChIInChI=1S/C20H34O13.2CH4/c1-13(10(21)22)9(14(2,25)18(6,28)20(8,30)33-13)31-12-15(3,26)17(5,27)19(7,29)16(4,32-12)11(23)24;;/h9,12,25-30H,1-8H3,(H,21,22)(H,23,24);2*1H4
InChIKeyRWCSLCFLQGHHPW-UHFFFAOYSA-N
MW514.57 g/mol
LogP-0.82
Rot. Bonds4

About 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane

3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane (PubChem CID 160745287) has the molecular formula C22H42O13 and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane
PubChem CID160745287
Molecular FormulaC22H42O13
Molecular Weight514.57 g/mol
Exact Mass514.26
IUPAC Name3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane
SMILESC.C.CC1(C(=O)O)OC(C)(O)C(C)(O)C(C)(O)C1OC1OC(C)(C(=O)O)C(C)(O)C(C)(O)C1(C)O
InChIInChI=1S/C20H34O13.2CH4/c1-13(10(21)22)9(14(2,25)18(6,28)20(8,30)33-13)31-12-15(3,26)17(5,27)19(7,29)16(4,32-12)11(23)24;;/h9,12,25-30H,1-8H3,(H,21,22)(H,23,24);2*1H4
InChIKeyRWCSLCFLQGHHPW-UHFFFAOYSA-N
XLogP-0.82
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 5-0.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane with MolForge

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Related Compounds

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CID 441108
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CID 443566
L-Olivosyl-oleandolide
CID 443565
Antibiotic A-31438
CID 308371
Desacetyllankamycin
CID 198134
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-2-carboxylic acid
CID 183838
Menthol glucuronide
CID 71749954
[12-(5-Acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 15560070
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-hydroxy-2-(3-hydroxybutan-2-yl)-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
CID 122781
3-O-(alpha-L-oleandrosyl)erythronolide B
CID 10218311

Frequently Asked Questions

What is the IUPAC name of 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane?
The IUPAC name of 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane (CID 160745287) is 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane.
What is the SMILES notation for 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane?
The canonical SMILES for 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane is C.C.CC1(C(=O)O)OC(C)(O)C(C)(O)C(C)(O)C1OC1OC(C)(C(=O)O)C(C)(O)C(C)(O)C1(C)O.
What is the InChIKey of 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane?
The InChIKey is RWCSLCFLQGHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O13.2CH4/c1-13(10(21)22)9(14(2,25)18(6,28)20(8,30)33-13)31-12-15(3,26)17(5,27)19(7,29)16(4,32-12)11(23)24;;/h9,12,25-30H,1-8H3,(H,21,22)(H,23,24);2*1H4.
What are the key properties of 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane?
3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane has a molecular weight of 514.57 g/mol, XLogP of -0.82, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane is sourced from PubChem (CID 160745287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).