(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid

C13H18O3 — CID 164889754

IUPAC(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESC[C@@H]1[C@@H](C)CC2=C(C(=O)CC2)[C@]1(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-7-6-9-4-5-10(14)11(9)13(3,8(7)2)12(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,13+/m0/s1
InChIKeyYYHIDFRRNILRGJ-HHURGBBESA-N
MW222.28 g/mol
LogP2.41
Rot. Bonds1

About (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid

(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid (PubChem CID 164889754) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid
PubChem CID164889754
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESC[C@@H]1[C@@H](C)CC2=C(C(=O)CC2)[C@]1(C)C(=O)O
InChIInChI=1S/C13H18O3/c1-7-6-9-4-5-10(14)11(9)13(3,8(7)2)12(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,13+/m0/s1
InChIKeyYYHIDFRRNILRGJ-HHURGBBESA-N
XLogP2.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid with MolForge

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Related Compounds

10-Ethyl-7,9-dimethyl-4,8-dioxospiro[4.5]dec-9-ene-1-carboxylic acid
CID 60208865
3-(2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-4-oxopentanoic acid
CID 597086
1H-Indene-2-acetic acid, 2,3,4,5,6,7-hexahydro-7,7-dimethyl-1,4-dioxo-
CID 616835
Paneolic acid
CID 11230843
Spirodionic acid
CID 23635065
2-[(1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroinden-5-yl]acetic acid
CID 166634390
2-[(7R,7aR)-2,2,7-trimethyl-5-oxo-3,6,7,7a-tetrahydro-1H-inden-4-yl]prop-2-enoic acid
CID 168276516
Fusosteride A
CID 139591256
(1S)-2-[(2S)-butan-2-yl]-3-methyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid
CID 163111395
Diaporthin A
CID 170989156
(6R,7R)-7-(2-diazoacetyl)-6,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 94037621
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The IUPAC name of (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid (CID 164889754) is (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid is C[C@@H]1[C@@H](C)CC2=C(C(=O)CC2)[C@]1(C)C(=O)O.
What is the InChIKey of (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The InChIKey is YYHIDFRRNILRGJ-HHURGBBESA-N. The full InChI is InChI=1S/C13H18O3/c1-7-6-9-4-5-10(14)11(9)13(3,8(7)2)12(15)16/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8+,13+/m0/s1.
What are the key properties of (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid?
(4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid has a molecular weight of 222.28 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4,5,6-trimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 164889754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).