3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid

C20H36O11 — CID 70797512

IUPAC3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
SMILESCC1OC(OC2C(C(=O)O)OC(OC(C)(C)C)C(O)C2O)C(O)C(O)C1OC(C)(C)C
InChIInChI=1S/C20H36O11/c1-8-13(30-19(2,3)4)9(21)11(23)17(27-8)28-14-10(22)12(24)18(31-20(5,6)7)29-15(14)16(25)26/h8-15,17-18,21-24H,1-7H3,(H,25,26)
InChIKeyFZXPVTFACAZKGX-UHFFFAOYSA-N
MW452.50 g/mol
LogP-0.63
Rot. Bonds5

About 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid

3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid (PubChem CID 70797512) has the molecular formula C20H36O11 and a molecular weight of 452.50 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
PubChem CID70797512
Molecular FormulaC20H36O11
Molecular Weight452.50 g/mol
Exact Mass452.23
IUPAC Name3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
SMILESCC1OC(OC2C(C(=O)O)OC(OC(C)(C)C)C(O)C2O)C(O)C(O)C1OC(C)(C)C
InChIInChI=1S/C20H36O11/c1-8-13(30-19(2,3)4)9(21)11(23)17(27-8)28-14-10(22)12(24)18(31-20(5,6)7)29-15(14)16(25)26/h8-15,17-18,21-24H,1-7H3,(H,25,26)
InChIKeyFZXPVTFACAZKGX-UHFFFAOYSA-N
XLogP-0.63
TPSA164.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
6-[2-[2-carboxy-4,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990335
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 91853943
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 91854426
(3S,4R,6R)-3-[(2R,4R,5S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-methoxy-5-methyloxane-2-carboxylic acid;hydrate
CID 158209662

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
The IUPAC name of 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid (CID 70797512) is 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid is CC1OC(OC2C(C(=O)O)OC(OC(C)(C)C)C(O)C2O)C(O)C(O)C1OC(C)(C)C.
What is the InChIKey of 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
The InChIKey is FZXPVTFACAZKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O11/c1-8-13(30-19(2,3)4)9(21)11(23)17(27-8)28-14-10(22)12(24)18(31-20(5,6)7)29-15(14)16(25)26/h8-15,17-18,21-24H,1-7H3,(H,25,26).
What are the key properties of 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid?
3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of -0.63, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-6-methyl-5-[(2-methylpropan-2-yl)oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 70797512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).