N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide

C26H29NO7 — CID 40816166

IUPACN-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide
SMILESCN(C[C@H](O)CO)C(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2
InChIInChI=1S/C26H29NO7/c1-26(2)10-9-18-20(34-26)12-21(32-15-22(30)27(3)13-17(29)14-28)24-19(11-23(31)33-25(18)24)16-7-5-4-6-8-16/h4-8,11-12,17,28-29H,9-10,13-15H2,1-3H3/t17-/m0/s1
InChIKeyUJILHNOKPXAHHA-KRWDZBQOSA-N
MW467.52 g/mol
LogP2.75
Rot. Bonds7

About N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide

N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide (PubChem CID 40816166) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide
PubChem CID40816166
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide
SMILESCN(C[C@H](O)CO)C(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2
InChIInChI=1S/C26H29NO7/c1-26(2)10-9-18-20(34-26)12-21(32-15-22(30)27(3)13-17(29)14-28)24-19(11-23(31)33-25(18)24)16-7-5-4-6-8-16/h4-8,11-12,17,28-29H,9-10,13-15H2,1-3H3/t17-/m0/s1
InChIKeyUJILHNOKPXAHHA-KRWDZBQOSA-N
XLogP2.75
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate
CID 4869245
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
(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
3-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoic acid
CID 4839256
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
(2S)-2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]propanoate
CID 7095210
2-[(2,2-dimethyl-6-oxo-3,4,7,8,9,10-hexahydroisochromeno[3,4-f]chromen-11-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 4968055
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-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 7094831
N-(1H-indol-4-yl)-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 71754935

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide (CID 40816166) is N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide is CN(C[C@H](O)CO)C(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide?
The InChIKey is UJILHNOKPXAHHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29NO7/c1-26(2)10-9-18-20(34-26)12-21(32-15-22(30)27(3)13-17(29)14-28)24-19(11-23(31)33-25(18)24)16-7-5-4-6-8-16/h4-8,11-12,17,28-29H,9-10,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide?
N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide has a molecular weight of 467.52 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-2-[(8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]-N-methylacetamide is sourced from PubChem (CID 40816166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).