(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid

C15H22O4 — CID 70618453

IUPAC(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid
SMILESCC1CC2=C(C(=O)O)C(=O)CCC2[C@@H]1OC(C)(C)C
InChIInChI=1S/C15H22O4/c1-8-7-10-9(13(8)19-15(2,3)4)5-6-11(16)12(10)14(17)18/h8-9,13H,5-7H2,1-4H3,(H,17,18)/t8?,9?,13-/m1/s1
InChIKeyURNQYDTZQYXYHM-KJHLLKJSSA-N
MW266.34 g/mol
LogP2.57
Rot. Bonds2

About (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid

(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid (PubChem CID 70618453) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid
PubChem CID70618453
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid
SMILESCC1CC2=C(C(=O)O)C(=O)CCC2[C@@H]1OC(C)(C)C
InChIInChI=1S/C15H22O4/c1-8-7-10-9(13(8)19-15(2,3)4)5-6-11(16)12(10)14(17)18/h8-9,13H,5-7H2,1-4H3,(H,17,18)/t8?,9?,13-/m1/s1
InChIKeyURNQYDTZQYXYHM-KJHLLKJSSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid?
The IUPAC name of (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid (CID 70618453) is (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid.
What is the SMILES notation for (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid?
The canonical SMILES for (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid is CC1CC2=C(C(=O)O)C(=O)CCC2[C@@H]1OC(C)(C)C.
What is the InChIKey of (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid?
The InChIKey is URNQYDTZQYXYHM-KJHLLKJSSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-7-10-9(13(8)19-15(2,3)4)5-6-11(16)12(10)14(17)18/h8-9,13H,5-7H2,1-4H3,(H,17,18)/t8?,9?,13-/m1/s1.
What are the key properties of (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid?
(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid is sourced from PubChem (CID 70618453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).