(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

C9H14O8 — CID 51351710

IUPAC(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1
InChIInChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7?,9-/m1/s1
InChIKeyQVVFNJUJKXWFAU-BTMCJACJSA-N
MW250.20 g/mol
LogP-2.36
Rot. Bonds1

About (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (PubChem CID 51351710) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
PubChem CID51351710
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1
InChIInChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7?,9-/m1/s1
InChIKeyQVVFNJUJKXWFAU-BTMCJACJSA-N
XLogP-2.36
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
The IUPAC name of (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid (CID 51351710) is (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid.
What is the SMILES notation for (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
The canonical SMILES for (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is C[C@@]1(C(=O)O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O1.
What is the InChIKey of (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
The InChIKey is QVVFNJUJKXWFAU-BTMCJACJSA-N. The full InChI is InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7?,9-/m1/s1.
What are the key properties of (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid?
(2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid has a molecular weight of 250.20 g/mol, XLogP of -2.36, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid is sourced from PubChem (CID 51351710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).