6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C18H30O16 — CID 131831335

IUPAC6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C18H30O16/c1-3-13(33-18-11(25)7(21)8(22)14(34-18)15(27)28)9(23)12(26)17(31-3)30-2-4-5(19)6(20)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)
InChIKeyCNYXILZYNFTSPQ-UHFFFAOYSA-N
MW502.42 g/mol
LogP-6.45
Rot. Bonds6

About 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131831335) has the molecular formula C18H30O16 and a molecular weight of 502.42 g/mol. Its IUPAC name is 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131831335
Molecular FormulaC18H30O16
Molecular Weight502.42 g/mol
Exact Mass502.15
IUPAC Name6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C18H30O16/c1-3-13(33-18-11(25)7(21)8(22)14(34-18)15(27)28)9(23)12(26)17(31-3)30-2-4-5(19)6(20)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28)
InChIKeyCNYXILZYNFTSPQ-UHFFFAOYSA-N
XLogP-6.45
TPSA265.52 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 5-6.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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Related Compounds

3,4,5-trihydroxy-6-[3-hydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxyoxane-2-carboxylic acid
CID 131833815
6-[2-[4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131833816
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120
(2S,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91862323
(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852108
(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2R,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(3R,4R,5R,6S)-2,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91858086
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91845718
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 91861088
6-[[4-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163015291
(3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91851507
(2S,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]-3,5-dihydroxy-4-methoxyoxane-2-carboxylic acid
CID 122222999
6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131831335) is 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is CNYXILZYNFTSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O16/c1-3-13(33-18-11(25)7(21)8(22)14(34-18)15(27)28)9(23)12(26)17(31-3)30-2-4-5(19)6(20)10(24)16(29)32-4/h3-14,16-26,29H,2H2,1H3,(H,27,28).
What are the key properties of 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 502.42 g/mol, XLogP of -6.45, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-dihydroxy-2-methyl-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131831335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).