4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C12H22O8 — CID 158770654

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

4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 158770654) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 158770654
• Molecular Formula: C12H22O8
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.13
• IUPAC Name: 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(C)C1(C(=O)O)CC(O)C(O)C([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C12H22O8/c1-5(2)12(11(18)19)3-6(14)8(16)10(20-12)9(17)7(15)4-13/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)/t6?,7-,8?,9-,10?,12?/m1/s1
• InChIKey: IPUYFNKASKEMLH-SBZPQWOQSA-N
• XLogP: -2.31
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	294.30
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 158770654) is 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(C)C1(C(=O)O)CC(O)C(O)C([C@H](O)[C@H](O)CO)O1.

What is the InChIKey of 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is IPUYFNKASKEMLH-SBZPQWOQSA-N. The full InChI is InChI=1S/C12H22O8/c1-5(2)12(11(18)19)3-6(14)8(16)10(20-12)9(17)7(15)4-13/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)/t6?,7-,8?,9-,10?,12?/m1/s1.

What are the key properties of 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of -2.31, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 158770654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).