N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide

C30H29NO8 — CID 75112223

IUPACN-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
SMILESCOc1cc(C2c3cc4c(cc3C(NC(=O)Cc3ccccc3)C3COC(=O)C23)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H29NO8/c1-34-23-10-17(11-24(35-2)29(23)36-3)26-18-12-21-22(39-15-38-21)13-19(18)28(20-14-37-30(33)27(20)26)31-25(32)9-16-7-5-4-6-8-16/h4-8,10-13,20,26-28H,9,14-15H2,1-3H3,(H,31,32)
InChIKeyNUZQEEYWJLFTKR-UHFFFAOYSA-N
MW531.56 g/mol
LogP3.78
Rot. Bonds7

About N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide

N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide (PubChem CID 75112223) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
PubChem CID75112223
Molecular FormulaC30H29NO8
Molecular Weight531.56 g/mol
Exact Mass531.19
IUPAC NameN-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
SMILESCOc1cc(C2c3cc4c(cc3C(NC(=O)Cc3ccccc3)C3COC(=O)C23)OCO4)cc(OC)c1OC
InChIInChI=1S/C30H29NO8/c1-34-23-10-17(11-24(35-2)29(23)36-3)26-18-12-21-22(39-15-38-21)13-19(18)28(20-14-37-30(33)27(20)26)31-25(32)9-16-7-5-4-6-8-16/h4-8,10-13,20,26-28H,9,14-15H2,1-3H3,(H,31,32)
InChIKeyNUZQEEYWJLFTKR-UHFFFAOYSA-N
XLogP3.78
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide with MolForge

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Related Compounds

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 45371563
N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]benzamide
CID 44512200
(5S,5aR,8aR,9S)-5-phenylmethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 15168370
N-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamothioyl]-2-bromobenzamide
CID 44512262
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-fluoroacetamide;(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 158663881
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
4-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]carbamoyl]-N-hydroxybenzeneamine oxide
CID 163155390
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 67269804
N-[(5S,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 58018218

Frequently Asked Questions

What is the IUPAC name of N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide?
The IUPAC name of N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide (CID 75112223) is N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide.
What is the SMILES notation for N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide?
The canonical SMILES for N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide is COc1cc(C2c3cc4c(cc3C(NC(=O)Cc3ccccc3)C3COC(=O)C23)OCO4)cc(OC)c1OC.
What is the InChIKey of N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide?
The InChIKey is NUZQEEYWJLFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO8/c1-34-23-10-17(11-24(35-2)29(23)36-3)26-18-12-21-22(39-15-38-21)13-19(18)28(20-14-37-30(33)27(20)26)31-25(32)9-16-7-5-4-6-8-16/h4-8,10-13,20,26-28H,9,14-15H2,1-3H3,(H,31,32).
What are the key properties of N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide?
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide has a molecular weight of 531.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide is sourced from PubChem (CID 75112223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).