7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one

C15H17O6P — CID 139083763

IUPAC7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OP3(=O)OCC(C)(C)CO3)ccc12
InChIInChI=1S/C15H17O6P/c1-10-6-14(16)20-13-7-11(4-5-12(10)13)21-22(17)18-8-15(2,3)9-19-22/h4-7H,8-9H2,1-3H3
InChIKeyJNTFJKIIDGPUCV-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.66
Rot. Bonds2

About 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one

7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one (PubChem CID 139083763) has the molecular formula C15H17O6P and a molecular weight of 324.27 g/mol. Its IUPAC name is 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one
PubChem CID139083763
Molecular FormulaC15H17O6P
Molecular Weight324.27 g/mol
Exact Mass324.08
IUPAC Name7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OP3(=O)OCC(C)(C)CO3)ccc12
InChIInChI=1S/C15H17O6P/c1-10-6-14(16)20-13-7-11(4-5-12(10)13)21-22(17)18-8-15(2,3)9-19-22/h4-7H,8-9H2,1-3H3
InChIKeyJNTFJKIIDGPUCV-UHFFFAOYSA-N
XLogP3.66
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one with MolForge

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Related Compounds

bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
4-methyl-7-[6-(methylamino)pyrazin-2-yl]oxychromen-2-one
CID 80866622
4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 90901023

Frequently Asked Questions

What is the IUPAC name of 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one (CID 139083763) is 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OP3(=O)OCC(C)(C)CO3)ccc12.
What is the InChIKey of 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one?
The InChIKey is JNTFJKIIDGPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O6P/c1-10-6-14(16)20-13-7-11(4-5-12(10)13)21-22(17)18-8-15(2,3)9-19-22/h4-7H,8-9H2,1-3H3.
What are the key properties of 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one?
7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one has a molecular weight of 324.27 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-4-methylchromen-2-one is sourced from PubChem (CID 139083763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).