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

C28H31NO6 — CID 4968055

IUPAC2-[(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
SMILESCC1(C)CCc2c(cc(OCC(=O)NCC(O)c3ccccc3)c3c4c(c(=O)oc23)CCCC4)O1
InChIInChI=1S/C28H31NO6/c1-28(2)13-12-20-22(35-28)14-23(25-18-10-6-7-11-19(18)27(32)34-26(20)25)33-16-24(31)29-15-21(30)17-8-4-3-5-9-17/h3-5,8-9,14,21,30H,6-7,10-13,15-16H2,1-2H3,(H,29,31)
InChIKeyZDAFHRRAKCHIIS-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.00
Rot. Bonds6

About 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

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 (PubChem CID 4968055) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID4968055
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name2-[(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
SMILESCC1(C)CCc2c(cc(OCC(=O)NCC(O)c3ccccc3)c3c4c(c(=O)oc23)CCCC4)O1
InChIInChI=1S/C28H31NO6/c1-28(2)13-12-20-22(35-28)14-23(25-18-10-6-7-11-19(18)27(32)34-26(20)25)33-16-24(31)29-15-21(30)17-8-4-3-5-9-17/h3-5,8-9,14,21,30H,6-7,10-13,15-16H2,1-2H3,(H,29,31)
InChIKeyZDAFHRRAKCHIIS-UHFFFAOYSA-N
XLogP4.00
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[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]acetyl]amino]butanoic acid
CID 40853879
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
3-[[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]acetyl]amino]propyl-dimethylazanium
CID 7096756
2-[[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]acetyl]amino]-3-methylpentanoic acid
CID 73256672
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
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-(3-morpholin-4-ylpropyl)acetamide
CID 4869280
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
N-(pyridin-2-ylmethyl)-2-[(3,4,8,8-tetramethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 4967664
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-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(3-benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
CID 125395698
2-[[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]acetate
CID 7094831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCc2c(cc(OCC(=O)NCC(O)c3ccccc3)c3c4c(c(=O)oc23)CCCC4)O1.
What is the InChIKey of 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?
The InChIKey is ZDAFHRRAKCHIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-28(2)13-12-20-22(35-28)14-23(25-18-10-6-7-11-19(18)27(32)34-26(20)25)33-16-24(31)29-15-21(30)17-8-4-3-5-9-17/h3-5,8-9,14,21,30H,6-7,10-13,15-16H2,1-2H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 477.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4968055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).