2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide

C30H29NO8 — CID 127042594

IUPAC2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C30H29NO8/c1-16-6-4-5-7-21(16)31-26(32)14-36-29-24(34-2)10-18(11-25(29)35-3)27-20-12-23-22(38-15-39-23)9-17(20)8-19-13-37-30(33)28(19)27/h4-7,9-12,19,27-28H,8,13-15H2,1-3H3,(H,31,32)/t19-,27+,28-/m0/s1
InChIKeyAHVGUDMIXQLRTG-XCZVAFSMSA-N
MW531.56 g/mol
LogP4.24
Rot. Bonds7

About 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 127042594) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID127042594
Molecular FormulaC30H29NO8
Molecular Weight531.56 g/mol
Exact Mass531.19
IUPAC Name2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C30H29NO8/c1-16-6-4-5-7-21(16)31-26(32)14-36-29-24(34-2)10-18(11-25(29)35-3)27-20-12-23-22(38-15-39-23)9-17(20)8-19-13-37-30(33)28(19)27/h4-7,9-12,19,27-28H,8,13-15H2,1-3H3,(H,31,32)/t19-,27+,28-/m0/s1
InChIKeyAHVGUDMIXQLRTG-XCZVAFSMSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 127042594) is 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is AHVGUDMIXQLRTG-XCZVAFSMSA-N. The full InChI is InChI=1S/C30H29NO8/c1-16-6-4-5-7-21(16)31-26(32)14-36-29-24(34-2)10-18(11-25(29)35-3)27-20-12-23-22(38-15-39-23)9-17(20)8-19-13-37-30(33)28(19)27/h4-7,9-12,19,27-28H,8,13-15H2,1-3H3,(H,31,32)/t19-,27+,28-/m0/s1.
What are the key properties of 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 531.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 127042594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).