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

C15H22O4 — CID 13397219

IUPAC(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESCC(C)(C)O[C@@H]1CCC2=C(C(=O)O)C(=O)CC[C@]21C
InChIInChI=1S/C15H22O4/c1-14(2,3)19-11-6-5-9-12(13(17)18)10(16)7-8-15(9,11)4/h11H,5-8H2,1-4H3,(H,17,18)/t11-,15-/m1/s1
InChIKeyUWCTUAFQRMLXOF-IAQYHMDHSA-N
MW266.34 g/mol
LogP2.71
Rot. Bonds2

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

(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid (PubChem CID 13397219) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
PubChem CID13397219
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESCC(C)(C)O[C@@H]1CCC2=C(C(=O)O)C(=O)CC[C@]21C
InChIInChI=1S/C15H22O4/c1-14(2,3)19-11-6-5-9-12(13(17)18)10(16)7-8-15(9,11)4/h11H,5-8H2,1-4H3,(H,17,18)/t11-,15-/m1/s1
InChIKeyUWCTUAFQRMLXOF-IAQYHMDHSA-N
XLogP2.71
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 ≤ 52.71
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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Related Compounds

methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22792272
(1S,7aS)-4-[2-(3,5-dimethoxyphenyl)-3-oxobutyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22799483
(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 56613995
(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-1,2,3,6,7,7a-hexahydroindene-4-carboxylic acid
CID 70618453
7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
CID 12944118
[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
CID 11747128
[(9S,10S,13S,17S)-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 22800109
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(1S,8aS)-5-(4-acetyloxy-4-methyl-2,3-dioxopentyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 46947313
ethyl 2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]-2-oxoacetate
CID 154429395
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The IUPAC name of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid (CID 13397219) is (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid is CC(C)(C)O[C@@H]1CCC2=C(C(=O)O)C(=O)CC[C@]21C.
What is the InChIKey of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The InChIKey is UWCTUAFQRMLXOF-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2,3)19-11-6-5-9-12(13(17)18)10(16)7-8-15(9,11)4/h11H,5-8H2,1-4H3,(H,17,18)/t11-,15-/m1/s1.
What are the key properties of (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 13397219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).