(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid

C8H12O3 — CID 131113894

IUPAC(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
SMILESCC1=C[C@@](C)(C(=O)O)O[C@H]1C
InChIInChI=1S/C8H12O3/c1-5-4-8(3,7(9)10)11-6(5)2/h4,6H,1-3H3,(H,9,10)/t6-,8-/m0/s1
InChIKeyUKUXKQIVJLDEEV-XPUUQOCRSA-N
MW156.18 g/mol
LogP1.19
Rot. Bonds1

About (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid

(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid (PubChem CID 131113894) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
PubChem CID131113894
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
SMILESCC1=C[C@@](C)(C(=O)O)O[C@H]1C
InChIInChI=1S/C8H12O3/c1-5-4-8(3,7(9)10)11-6(5)2/h4,6H,1-3H3,(H,9,10)/t6-,8-/m0/s1
InChIKeyUKUXKQIVJLDEEV-XPUUQOCRSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid?
The IUPAC name of (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid (CID 131113894) is (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid.
What is the SMILES notation for (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid?
The canonical SMILES for (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid is CC1=C[C@@](C)(C(=O)O)O[C@H]1C.
What is the InChIKey of (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid?
The InChIKey is UKUXKQIVJLDEEV-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-4-8(3,7(9)10)11-6(5)2/h4,6H,1-3H3,(H,9,10)/t6-,8-/m0/s1.
What are the key properties of (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid?
(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid is sourced from PubChem (CID 131113894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).