1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium

C12H13O2Y- — CID 59124825

IUPAC1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium
SMILESCC(=O)C[C@@H]1CCc2c[c-]ccc2O1.[Y]
InChIInChI=1S/C12H13O2.Y/c1-9(13)8-11-7-6-10-4-2-3-5-12(10)14-11;/h3-5,11H,6-8H2,1H3;/q-1;/t11-;/m0./s1
InChIKeyPWPSTJUCZOHRCT-MERQFXBCSA-N
MW278.14 g/mol
LogP2.16
Rot. Bonds2

About 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium

1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium (PubChem CID 59124825) has the molecular formula C12H13O2Y- and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium.

Molecular Properties

Compound Name1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium
PubChem CID59124825
Molecular FormulaC12H13O2Y-
Molecular Weight278.14 g/mol
Exact Mass278.00
IUPAC Name1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium
SMILESCC(=O)C[C@@H]1CCc2c[c-]ccc2O1.[Y]
InChIInChI=1S/C12H13O2.Y/c1-9(13)8-11-7-6-10-4-2-3-5-12(10)14-11;/h3-5,11H,6-8H2,1H3;/q-1;/t11-;/m0./s1
InChIKeyPWPSTJUCZOHRCT-MERQFXBCSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium?
The IUPAC name of 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium (CID 59124825) is 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium.
What is the SMILES notation for 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium?
The canonical SMILES for 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium is CC(=O)C[C@@H]1CCc2c[c-]ccc2O1.[Y].
What is the InChIKey of 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium?
The InChIKey is PWPSTJUCZOHRCT-MERQFXBCSA-N. The full InChI is InChI=1S/C12H13O2.Y/c1-9(13)8-11-7-6-10-4-2-3-5-12(10)14-11;/h3-5,11H,6-8H2,1H3;/q-1;/t11-;/m0./s1.
What are the key properties of 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium?
1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium has a molecular weight of 278.14 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3,4,6-tetrahydrochromen-6-id-2-yl]propan-2-one;yttrium is sourced from PubChem (CID 59124825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).