3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid

C9H16O5 — CID 18756060

IUPAC3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid
SMILESCC1OC(C(=O)O)C(C)(O)C(O)C1C
InChIInChI=1S/C9H16O5/c1-4-5(2)14-7(8(11)12)9(3,13)6(4)10/h4-7,10,13H,1-3H3,(H,11,12)
InChIKeyGTGMWHOTTYXFPJ-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.39
Rot. Bonds1

About 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid

3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid (PubChem CID 18756060) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid
PubChem CID18756060
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid
SMILESCC1OC(C(=O)O)C(C)(O)C(O)C1C
InChIInChI=1S/C9H16O5/c1-4-5(2)14-7(8(11)12)9(3,13)6(4)10/h4-7,10,13H,1-3H3,(H,11,12)
InChIKeyGTGMWHOTTYXFPJ-UHFFFAOYSA-N
XLogP-0.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid (CID 18756060) is 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid is CC1OC(C(=O)O)C(C)(O)C(O)C1C.
What is the InChIKey of 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid?
The InChIKey is GTGMWHOTTYXFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-5(2)14-7(8(11)12)9(3,13)6(4)10/h4-7,10,13H,1-3H3,(H,11,12).
What are the key properties of 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid?
3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid has a molecular weight of 204.22 g/mol, XLogP of -0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3,5,6-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 18756060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).