acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one

C25H31NO6 — CID 161496326

IUPACacetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one
SMILESCC(=O)C[C@@H]1c2ccccc2C[C@@H]1O.CC(=O)OC(C)=O.N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C12H14O2.C9H11NO.C4H6O3/c1-8(13)6-11-10-5-3-2-4-9(10)7-12(11)14;10-9-7-4-2-1-3-6(7)5-8(9)11;1-3(5)7-4(2)6/h2-5,11-12,14H,6-7H2,1H3;1-4,8-9,11H,5,10H2;1-2H3/t11-,12+;8-,9+;/m10./s1
InChIKeyWGGHBADNXWNRRF-CYMDMTRXSA-N
MW441.52 g/mol
LogP2.37
Rot. Bonds2

About acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one

acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one (PubChem CID 161496326) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one.

Molecular Properties

Compound Nameacetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one
PubChem CID161496326
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Nameacetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one
SMILESCC(=O)C[C@@H]1c2ccccc2C[C@@H]1O.CC(=O)OC(C)=O.N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C12H14O2.C9H11NO.C4H6O3/c1-8(13)6-11-10-5-3-2-4-9(10)7-12(11)14;10-9-7-4-2-1-3-6(7)5-8(9)11;1-3(5)7-4(2)6/h2-5,11-12,14H,6-7H2,1H3;1-4,8-9,11H,5,10H2;1-2H3/t11-,12+;8-,9+;/m10./s1
InChIKeyWGGHBADNXWNRRF-CYMDMTRXSA-N
XLogP2.37
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one?
The IUPAC name of acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one (CID 161496326) is acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one.
What is the SMILES notation for acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one?
The canonical SMILES for acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one is CC(=O)C[C@@H]1c2ccccc2C[C@@H]1O.CC(=O)OC(C)=O.N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one?
The InChIKey is WGGHBADNXWNRRF-CYMDMTRXSA-N. The full InChI is InChI=1S/C12H14O2.C9H11NO.C4H6O3/c1-8(13)6-11-10-5-3-2-4-9(10)7-12(11)14;10-9-7-4-2-1-3-6(7)5-8(9)11;1-3(5)7-4(2)6/h2-5,11-12,14H,6-7H2,1H3;1-4,8-9,11H,5,10H2;1-2H3/t11-,12+;8-,9+;/m10./s1.
What are the key properties of acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one?
acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one has a molecular weight of 441.52 g/mol, XLogP of 2.37, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(1R,2S)-1-amino-2,3-dihydro-1H-inden-2-ol;1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propan-2-one is sourced from PubChem (CID 161496326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).