2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate

C21H24NO7- — CID 8016346

IUPAC2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
SMILESCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)[O-])c12)OC(C)(C)CC3
InChIInChI=1S/C21H25NO7/c1-4-5-12-8-18(26)28-20-13-6-7-21(2,3)29-14(13)9-15(19(12)20)27-11-16(23)22-10-17(24)25/h8-9H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)/p-1
InChIKeyXYPFTIGVOKQGCB-UHFFFAOYSA-M
MW402.42 g/mol
LogP1.09
Rot. Bonds7

About 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate

2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate (PubChem CID 8016346) has the molecular formula C21H24NO7- and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
PubChem CID8016346
Molecular FormulaC21H24NO7-
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
SMILESCCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)[O-])c12)OC(C)(C)CC3
InChIInChI=1S/C21H25NO7/c1-4-5-12-8-18(26)28-20-13-6-7-21(2,3)29-14(13)9-15(19(12)20)27-11-16(23)22-10-17(24)25/h8-9H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)/p-1
InChIKeyXYPFTIGVOKQGCB-UHFFFAOYSA-M
XLogP1.09
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate with MolForge

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Related Compounds

2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 7094831
3-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 8015910
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]-3-methylsulfanylpropanoic acid
CID 73256704
3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 4839256
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
CID 7095210
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 7095211
N-(1-hydroxypropan-2-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 123132743
4-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]pentanoic acid
CID 73256465
methyl (2S)-3-methyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]butanoate
CID 52905114
N-(oxolan-2-ylmethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 4967747
2-[(5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl)oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7096964
(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428278

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate (CID 8016346) is 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate is CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)[O-])c12)OC(C)(C)CC3.
What is the InChIKey of 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate?
The InChIKey is XYPFTIGVOKQGCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25NO7/c1-4-5-12-8-18(26)28-20-13-6-7-21(2,3)29-14(13)9-15(19(12)20)27-11-16(23)22-10-17(24)25/h8-9H,4-7,10-11H2,1-3H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate?
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate has a molecular weight of 402.42 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate is sourced from PubChem (CID 8016346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).