methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate

C14H18O4 — CID 59590901

IUPACmethyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate
SMILESCOOC(=O)C(C)(C)[C@H]1CCc2ccc(O)cc21
InChIInChI=1S/C14H18O4/c1-14(2,13(16)18-17-3)12-7-5-9-4-6-10(15)8-11(9)12/h4,6,8,12,15H,5,7H2,1-3H3/t12-/m0/s1
InChIKeySHGAVIQMNGKNMI-LBPRGKRZSA-N
MW250.29 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate

methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate (PubChem CID 59590901) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate
PubChem CID59590901
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate
SMILESCOOC(=O)C(C)(C)[C@H]1CCc2ccc(O)cc21
InChIInChI=1S/C14H18O4/c1-14(2,13(16)18-17-3)12-7-5-9-4-6-10(15)8-11(9)12/h4,6,8,12,15H,5,7H2,1-3H3/t12-/m0/s1
InChIKeySHGAVIQMNGKNMI-LBPRGKRZSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate?
The IUPAC name of methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate (CID 59590901) is methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate.
What is the SMILES notation for methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate?
The canonical SMILES for methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate is COOC(=O)C(C)(C)[C@H]1CCc2ccc(O)cc21.
What is the InChIKey of methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate?
The InChIKey is SHGAVIQMNGKNMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,13(16)18-17-3)12-7-5-9-4-6-10(15)8-11(9)12/h4,6,8,12,15H,5,7H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate?
methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate has a molecular weight of 250.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate is sourced from PubChem (CID 59590901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).