[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate

C18H24O3 — CID 11514775

IUPAC[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@]12Cc3ccccc3[C@@]1(C)C[C@H]2O
InChIInChI=1S/C18H24O3/c1-16(2,3)15(20)21-11-18-9-12-7-5-6-8-13(12)17(18,4)10-14(18)19/h5-8,14,19H,9-11H2,1-4H3/t14-,17-,18+/m1/s1
InChIKeyDAAPXUJFRARSLS-OLMNPRSZSA-N
MW288.39 g/mol
LogP2.84
Rot. Bonds2

About [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate

[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11514775) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate
PubChem CID11514775
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@]12Cc3ccccc3[C@@]1(C)C[C@H]2O
InChIInChI=1S/C18H24O3/c1-16(2,3)15(20)21-11-18-9-12-7-5-6-8-13(12)17(18,4)10-14(18)19/h5-8,14,19H,9-11H2,1-4H3/t14-,17-,18+/m1/s1
InChIKeyDAAPXUJFRARSLS-OLMNPRSZSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate (CID 11514775) is [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@]12Cc3ccccc3[C@@]1(C)C[C@H]2O.
What is the InChIKey of [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DAAPXUJFRARSLS-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H24O3/c1-16(2,3)15(20)21-11-18-9-12-7-5-6-8-13(12)17(18,4)10-14(18)19/h5-8,14,19H,9-11H2,1-4H3/t14-,17-,18+/m1/s1.
What are the key properties of [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate?
[(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 288.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aR,7aS)-1-hydroxy-2a-methyl-2,7-dihydro-1H-cyclobuta[a]inden-7a-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11514775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).