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

C16H20O4 — CID 118753066

IUPACmethyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate
SMILESCOC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@](C)(CO)C2
InChIInChI=1S/C16H20O4/c1-9-5-11-7-16(3,8-17)15(19)14(11)10(2)12(9)6-13(18)20-4/h5,17H,6-8H2,1-4H3/t16-/m0/s1
InChIKeyVKOJSARKGQGQBZ-INIZCTEOSA-N
MW276.33 g/mol
LogP1.76
Rot. Bonds3

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

methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate (PubChem CID 118753066) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate
PubChem CID118753066
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate
SMILESCOC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@](C)(CO)C2
InChIInChI=1S/C16H20O4/c1-9-5-11-7-16(3,8-17)15(19)14(11)10(2)12(9)6-13(18)20-4/h5,17H,6-8H2,1-4H3/t16-/m0/s1
InChIKeyVKOJSARKGQGQBZ-INIZCTEOSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate?
The IUPAC name of methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate (CID 118753066) is methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate is COC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@](C)(CO)C2.
What is the InChIKey of methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate?
The InChIKey is VKOJSARKGQGQBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20O4/c1-9-5-11-7-16(3,8-17)15(19)14(11)10(2)12(9)6-13(18)20-4/h5,17H,6-8H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate?
methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate has a molecular weight of 276.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl]acetate is sourced from PubChem (CID 118753066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).