(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid

C14H16O2 — CID 11644203

IUPAC(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid
SMILESC[C@H]1C[C@]2(C)c3ccccc3C[C@]12C(=O)O
InChIInChI=1S/C14H16O2/c1-9-7-13(2)11-6-4-3-5-10(11)8-14(9,13)12(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)/t9-,13+,14+/m0/s1
InChIKeyGPYDBBLHXREDMI-CUOATXAZSA-N
MW216.28 g/mol
LogP2.61
Rot. Bonds1

About (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid

(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid (PubChem CID 11644203) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid.

Molecular Properties

Compound Name(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid
PubChem CID11644203
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid
SMILESC[C@H]1C[C@]2(C)c3ccccc3C[C@]12C(=O)O
InChIInChI=1S/C14H16O2/c1-9-7-13(2)11-6-4-3-5-10(11)8-14(9,13)12(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)/t9-,13+,14+/m0/s1
InChIKeyGPYDBBLHXREDMI-CUOATXAZSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid with MolForge

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Related Compounds

1,2-dimethyl-2,3-dihydroindene-1-carboxylic acid
CID 70198956
[(2aR,7aS)-2a-methyl-1-methylidene-2,7-dihydrocyclobuta[a]inden-7a-yl]methanol
CID 11680020
2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylic acid
CID 83483787
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
2-[(1R,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]-4,5-dihydro-1H-imidazole
CID 11694399
1-methyl-3,4-dihydroisothiochromene-1-carboxylic acid
CID 71385563
[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate
CID 11514775
(7R)-7-benzylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxylic acid
CID 125469336
dimethyl (1S,9S)-1-methyltricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 71567947
spiro[1,2-dihydroindene-3,3'-1H-indene]-2',2'-dicarboxylic acid
CID 67860142
(2S)-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 95566858
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carboxylic acid
CID 56862053

Frequently Asked Questions

What is the IUPAC name of (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid?
The IUPAC name of (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid (CID 11644203) is (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid.
What is the SMILES notation for (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid?
The canonical SMILES for (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid is C[C@H]1C[C@]2(C)c3ccccc3C[C@]12C(=O)O.
What is the InChIKey of (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid?
The InChIKey is GPYDBBLHXREDMI-CUOATXAZSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-7-13(2)11-6-4-3-5-10(11)8-14(9,13)12(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)/t9-,13+,14+/m0/s1.
What are the key properties of (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid?
(1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid has a molecular weight of 216.28 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR,7aS)-1,2a-dimethyl-2,7-dihydro-1H-cyclobuta[a]indene-7a-carboxylic acid is sourced from PubChem (CID 11644203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).