N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide

C21H25NO7S — CID 96544484

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c12)OC(C)(C)CC3
InChIInChI=1S/C21H25NO7S/c1-12-8-18(24)28-20-14-4-6-21(2,3)29-15(14)9-16(19(12)20)27-10-17(23)22-13-5-7-30(25,26)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyVMSZULJGGDPUEA-CYBMUJFWSA-N
MW435.50 g/mol
LogP1.89
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide (PubChem CID 96544484) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
PubChem CID96544484
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c12)OC(C)(C)CC3
InChIInChI=1S/C21H25NO7S/c1-12-8-18(24)28-20-14-4-6-21(2,3)29-15(14)9-16(19(12)20)27-10-17(23)22-13-5-7-30(25,26)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyVMSZULJGGDPUEA-CYBMUJFWSA-N
XLogP1.89
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide 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
(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
3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 4839256
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
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 3-phenyl-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
CID 163088526
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
CID 4967718
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
2-[[2-[(8,8-dimethyl-2-oxo-4-propyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 8016346
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-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide (CID 96544484) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide is Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)c12)OC(C)(C)CC3.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
The InChIKey is VMSZULJGGDPUEA-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-12-8-18(24)28-20-14-4-6-21(2,3)29-15(14)9-16(19(12)20)27-10-17(23)22-13-5-7-30(25,26)11-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide has a molecular weight of 435.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide is sourced from PubChem (CID 96544484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).