methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate

C12H14O3 — CID 59590848

IUPACmethyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCc2cc(O)ccc21
InChIInChI=1S/C12H14O3/c1-15-12(14)7-9-3-2-8-6-10(13)4-5-11(8)9/h4-6,9,13H,2-3,7H2,1H3/t9-/m0/s1
InChIKeyNQOXEXXDMBLLTO-VIFPVBQESA-N
MW206.24 g/mol
LogP1.99
Rot. Bonds2

About methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate

methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 59590848) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID59590848
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCc2cc(O)ccc21
InChIInChI=1S/C12H14O3/c1-15-12(14)7-9-3-2-8-6-10(13)4-5-11(8)9/h4-6,9,13H,2-3,7H2,1H3/t9-/m0/s1
InChIKeyNQOXEXXDMBLLTO-VIFPVBQESA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)acetaldehyde
CID 45098204
1-(methylaminomethyl)-2,3-dihydro-1H-inden-5-ol;hydrobromide
CID 71369533
methyl 2-(5-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 91016597
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
methyl 2-(5-cyano-6-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 86623628
5-(methoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 105446165
methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 57135196
methyl 2-(4-bromo-2,3-dihydro-1H-inden-1-yl)acetate
CID 131278593
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
5-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid;methyl 5-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 161190544
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
tert-butyl 3-[[3-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)-2-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 143575431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate (CID 59590848) is methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)C[C@@H]1CCc2cc(O)ccc21.
What is the InChIKey of methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is NQOXEXXDMBLLTO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14O3/c1-15-12(14)7-9-3-2-8-6-10(13)4-5-11(8)9/h4-6,9,13H,2-3,7H2,1H3/t9-/m0/s1.
What are the key properties of methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 206.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 59590848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).