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

C20H34O13 — CID 59165495

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
SMILESCC1(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/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)
InChIKeyNWFONKORZGKAKC-UHFFFAOYSA-N
MW482.48 g/mol
LogP-2.09
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

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 (PubChem CID 59165495) has the molecular formula C20H34O13 and a molecular weight of 482.48 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.

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
PubChem CID59165495
Molecular FormulaC20H34O13
Molecular Weight482.48 g/mol
Exact Mass482.20
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
SMILESCC1(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/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)
InChIKeyNWFONKORZGKAKC-UHFFFAOYSA-N
XLogP-2.09
TPSA223.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.48
LogP ≤ 5-2.09
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 with MolForge

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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?
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 (CID 59165495) 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.
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?
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 is 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?
The InChIKey is NWFONKORZGKAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O13/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).
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?
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 has a molecular weight of 482.48 g/mol, XLogP of -2.09, 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 is sourced from PubChem (CID 59165495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).