lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate

C13H19LiO4P- — CID 59895317

IUPAClithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate
SMILESCC1OC2=C(C(=O)CC(C(=O)[O-])C2)C(C)C1C.[Li+].[PH2-]
InChIInChI=1S/C13H18O4.Li.H2P/c1-6-7(2)12-10(14)4-9(13(15)16)5-11(12)17-8(6)3;;/h6-9H,4-5H2,1-3H3,(H,15,16);;1H2/q;+1;-1/p-1
InChIKeyIQIARNPFSVVXAN-UHFFFAOYSA-M
MW277.21 g/mol
LogP-2.01
Rot. Bonds1

About lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate

lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate (PubChem CID 59895317) has the molecular formula C13H19LiO4P- and a molecular weight of 277.21 g/mol. Its IUPAC name is lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate.

Molecular Properties

Compound Namelithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate
PubChem CID59895317
Molecular FormulaC13H19LiO4P-
Molecular Weight277.21 g/mol
Exact Mass277.12
IUPAC Namelithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate
SMILESCC1OC2=C(C(=O)CC(C(=O)[O-])C2)C(C)C1C.[Li+].[PH2-]
InChIInChI=1S/C13H18O4.Li.H2P/c1-6-7(2)12-10(14)4-9(13(15)16)5-11(12)17-8(6)3;;/h6-9H,4-5H2,1-3H3,(H,15,16);;1H2/q;+1;-1/p-1
InChIKeyIQIARNPFSVVXAN-UHFFFAOYSA-M
XLogP-2.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2,3,4-Trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 21342003
2,4-Diethyl-3-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742868
2-Ethyl-3,4-dimethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742891

Frequently Asked Questions

What is the IUPAC name of lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate?
The IUPAC name of lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate (CID 59895317) is lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate.
What is the SMILES notation for lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate?
The canonical SMILES for lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate is CC1OC2=C(C(=O)CC(C(=O)[O-])C2)C(C)C1C.[Li+].[PH2-].
What is the InChIKey of lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate?
The InChIKey is IQIARNPFSVVXAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O4.Li.H2P/c1-6-7(2)12-10(14)4-9(13(15)16)5-11(12)17-8(6)3;;/h6-9H,4-5H2,1-3H3,(H,15,16);;1H2/q;+1;-1/p-1.
What are the key properties of lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate?
lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate has a molecular weight of 277.21 g/mol, XLogP of -2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;phosphanide;2,3,4-trimethyl-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylate is sourced from PubChem (CID 59895317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).