2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid

C15H18O4 — CID 118753155

IUPAC2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid
SMILESCc1cc2c(c(C)c1CC(=O)O)C(=O)[C@](C)(CO)C2
InChIInChI=1S/C15H18O4/c1-8-4-10-6-15(3,7-16)14(19)13(10)9(2)11(8)5-12(17)18/h4,16H,5-7H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyBZNVTHSIQYCKSS-HNNXBMFYSA-N
MW262.30 g/mol
LogP1.67
Rot. Bonds3

About 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid

2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid (PubChem CID 118753155) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid
PubChem CID118753155
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid
SMILESCc1cc2c(c(C)c1CC(=O)O)C(=O)[C@](C)(CO)C2
InChIInChI=1S/C15H18O4/c1-8-4-10-6-15(3,7-16)14(19)13(10)9(2)11(8)5-12(17)18/h4,16H,5-7H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyBZNVTHSIQYCKSS-HNNXBMFYSA-N
XLogP1.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid (CID 118753155) is 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid is Cc1cc2c(c(C)c1CC(=O)O)C(=O)[C@](C)(CO)C2.
What is the InChIKey of 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid?
The InChIKey is BZNVTHSIQYCKSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-10-6-15(3,7-16)14(19)13(10)9(2)11(8)5-12(17)18/h4,16H,5-7H2,1-3H3,(H,17,18)/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid?
2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid has a molecular weight of 262.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetic acid is sourced from PubChem (CID 118753155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).