(2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)

C21H20O5Y2-2 — CID 162020711

IUPAC(2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)
SMILESCC(=O)[C@H]1CCc2c[c-]ccc2O1.O=C(O)[C@@H]1CCc2c[c-]ccc2O1.[Y].[Y]
InChIInChI=1S/C11H11O2.C10H9O3.2Y/c1-8(12)10-7-6-9-4-2-3-5-11(9)13-10;11-10(12)9-6-5-7-3-1-2-4-8(7)13-9;;/h3-5,10H,6-7H2,1H3;2-4,9H,5-6H2,(H,11,12);;/q2*-1;;/t10-;9-;;/m10../s1
InChIKeyQDPBLTOVSKBQTK-MWSJAHCTSA-N
MW530.20 g/mol
LogP3.03
Rot. Bonds2

About (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)

(2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium) (PubChem CID 162020711) has the molecular formula C21H20O5Y2-2 and a molecular weight of 530.20 g/mol. Its IUPAC name is (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium).

Molecular Properties

Compound Name(2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)
PubChem CID162020711
Molecular FormulaC21H20O5Y2-2
Molecular Weight530.20 g/mol
Exact Mass529.94
IUPAC Name(2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)
SMILESCC(=O)[C@H]1CCc2c[c-]ccc2O1.O=C(O)[C@@H]1CCc2c[c-]ccc2O1.[Y].[Y]
InChIInChI=1S/C11H11O2.C10H9O3.2Y/c1-8(12)10-7-6-9-4-2-3-5-11(9)13-10;11-10(12)9-6-5-7-3-1-2-4-8(7)13-9;;/h3-5,10H,6-7H2,1H3;2-4,9H,5-6H2,(H,11,12);;/q2*-1;;/t10-;9-;;/m10../s1
InChIKeyQDPBLTOVSKBQTK-MWSJAHCTSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)?
The IUPAC name of (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium) (CID 162020711) is (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium).
What is the SMILES notation for (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)?
The canonical SMILES for (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium) is CC(=O)[C@H]1CCc2c[c-]ccc2O1.O=C(O)[C@@H]1CCc2c[c-]ccc2O1.[Y].[Y].
What is the InChIKey of (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)?
The InChIKey is QDPBLTOVSKBQTK-MWSJAHCTSA-N. The full InChI is InChI=1S/C11H11O2.C10H9O3.2Y/c1-8(12)10-7-6-9-4-2-3-5-11(9)13-10;11-10(12)9-6-5-7-3-1-2-4-8(7)13-9;;/h3-5,10H,6-7H2,1H3;2-4,9H,5-6H2,(H,11,12);;/q2*-1;;/t10-;9-;;/m10../s1.
What are the key properties of (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium)?
(2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium) has a molecular weight of 530.20 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,4,6-tetrahydrochromen-6-ide-2-carboxylic acid;1-[(2R)-2,3,4,6-tetrahydrochromen-6-id-2-yl]ethanone;bis(yttrium) is sourced from PubChem (CID 162020711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).