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

C15H24O4 — CID 12944118

IUPAC7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
SMILESCC(C)(C)OC1CCC2C(C(=O)O)C(=O)CCC12C
InChIInChI=1S/C15H24O4/c1-14(2,3)19-11-6-5-9-12(13(17)18)10(16)7-8-15(9,11)4/h9,11-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyJKNPAAZRDDZGIT-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.65
Rot. Bonds2

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

7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid (PubChem CID 12944118) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
PubChem CID12944118
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid
SMILESCC(C)(C)OC1CCC2C(C(=O)O)C(=O)CCC12C
InChIInChI=1S/C15H24O4/c1-14(2,3)19-11-6-5-9-12(13(17)18)10(16)7-8-15(9,11)4/h9,11-12H,5-8H2,1-4H3,(H,17,18)
InChIKeyJKNPAAZRDDZGIT-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,3aS,5aS,6S,9aS,9bS)-6-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 15098348
(1S,3aS,7aS)-4-[2-(3-aminophenyl)ethyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 22799140
methyl (2Z)-2-[(3R,3aR,5aS,9aS,9bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetate
CID 10830578
(3R,3aR,5aS,10aR,11aS,11bR)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,6,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-8-one
CID 90411152
methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 95565492
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene
CID 101175565
(1R,7aR)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
CID 13397219
(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 21309361
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
methyl 3-[(3S,3aS,5aS,6R,7S,9aR,9bS)-7-butyl-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-8-oxo-1,2,3,4,5,5a,7,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 22213601
[(4S,5S,8R,9S,10R,13S,14S,17R)-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99566226
2-[(3aS,5aS,6R,7S,9aS,9bS)-7-hydroxy-7-(hydroxymethyl)-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]acetaldehyde
CID 100974657

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid?
The IUPAC name of 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid (CID 12944118) is 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid is CC(C)(C)OC1CCC2C(C(=O)O)C(=O)CCC12C.
What is the InChIKey of 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid?
The InChIKey is JKNPAAZRDDZGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(2,3)19-11-6-5-9-12(13(17)18)10(16)7-8-15(9,11)4/h9,11-12H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid?
7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,3a,4,6,7-hexahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 12944118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).