2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C18H32O11 — CID 70645495

IUPAC2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(O)C1C
InChIInChI=1S/C18H32O11/c1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19/h7-16,19-24H,4-6H2,1-3H3,(H,25,26)/t7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?/m1/s1
InChIKeyFWKQCAWLYIGQHI-SFCRAERWSA-N
MW424.44 g/mol
LogP-2.57
Rot. Bonds7

About 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 70645495) has the molecular formula C18H32O11 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID70645495
Molecular FormulaC18H32O11
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Name2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(O)C1C
InChIInChI=1S/C18H32O11/c1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19/h7-16,19-24H,4-6H2,1-3H3,(H,25,26)/t7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?/m1/s1
InChIKeyFWKQCAWLYIGQHI-SFCRAERWSA-N
XLogP-2.57
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 5-2.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 5360776
2,5-Anhydro-5-(hydroxymethyl)-6-O-tetradecanoylundec-6-ulopyranose
CID 161558
Sucrose laurate
CID 78387808
Methyl Glucose Laurate
CID 129627942
Trehalose Isostearate Esters
CID 131634604
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
CID 168207
Desacetyllankamycin
CID 198134
(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
Vizantin
CID 46186776
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 10996846
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-dodecyltetradecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-dodecyltetradecanoate
CID 46194005
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 46194006

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 70645495) is 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC1OC(COC2(C(=O)O)CC(O)C(C)C([C@H](O)[C@H](O)CO)O2)C(O)C(O)C1C.
What is the InChIKey of 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FWKQCAWLYIGQHI-SFCRAERWSA-N. The full InChI is InChI=1S/C18H32O11/c1-7-9(3)28-12(15(24)13(7)22)6-27-18(17(25)26)4-10(20)8(2)16(29-18)14(23)11(21)5-19/h7-16,19-24H,4-6H2,1-3H3,(H,25,26)/t7?,8?,9?,10?,11-,12?,13?,14-,15?,16?,18?/m1/s1.
What are the key properties of 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of -2.57, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxy-5,6-dimethyloxan-2-yl)methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 70645495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).