5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid

C15H24O12 — CID 20645925

IUPAC5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
SMILESCC1OC(C(=O)O)C(O)C(O)C1COCC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H24O12/c1-4-5(7(16)10(19)12(26-4)14(21)22)2-25-3-6-8(17)9(18)11(20)13(27-6)15(23)24/h4-13,16-20H,2-3H2,1H3,(H,21,22)(H,23,24)
InChIKeyOGEPTUUISOERJK-UHFFFAOYSA-N
MW396.35 g/mol
LogP-3.85
Rot. Bonds6

About 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid

5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid (PubChem CID 20645925) has the molecular formula C15H24O12 and a molecular weight of 396.35 g/mol. Its IUPAC name is 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
PubChem CID20645925
Molecular FormulaC15H24O12
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Name5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
SMILESCC1OC(C(=O)O)C(O)C(O)C1COCC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H24O12/c1-4-5(7(16)10(19)12(26-4)14(21)22)2-25-3-6-8(17)9(18)11(20)13(27-6)15(23)24/h4-13,16-20H,2-3H2,1H3,(H,21,22)(H,23,24)
InChIKeyOGEPTUUISOERJK-UHFFFAOYSA-N
XLogP-3.85
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 5-3.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Valproic acid glucuronide
CID 88111
(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
Botcinin H
CID 11529345
[(2S,3R,4R,4aS,7R,8S,8aS)-8-acetyloxy-2,4,7,8a-tetramethyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-yl] (4S)-4-hydroxyoctanoate
CID 11711622
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
3,6-bis(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]-1,4-dioxane-2,5-dione
CID 129628330
(2S)-3S,4S,5R-trihydroxy-6-((2-propylpentanoyl)oxy)tetrahydro-2H-pyran-2-carboxylicacid
CID 101061009
Dricoid
CID 131752735
(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 12775385

Frequently Asked Questions

What is the IUPAC name of 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid (CID 20645925) is 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid.
What is the SMILES notation for 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
The canonical SMILES for 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid is CC1OC(C(=O)O)C(O)C(O)C1COCC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
The InChIKey is OGEPTUUISOERJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O12/c1-4-5(7(16)10(19)12(26-4)14(21)22)2-25-3-6-8(17)9(18)11(20)13(27-6)15(23)24/h4-13,16-20H,2-3H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid?
5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of -3.85, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)methoxymethyl]-3,4-dihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 20645925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).