2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide

C25H27NO8 — CID 143943759

IUPAC2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide
SMILESCCC(C(N)=O)C1c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C2C(=O)OCC21)OCO3
InChIInChI=1S/C25H27NO8/c1-4-12(24(26)28)21-14-8-17-16(33-10-34-17)7-13(14)20(22-15(21)9-32-25(22)29)11-5-18(30-2)23(27)19(6-11)31-3/h5-8,12,15,20-22,27H,4,9-10H2,1-3H3,(H2,26,28)
InChIKeyVOQMUYRAGBWYDU-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.67
Rot. Bonds6

About 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide

2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide (PubChem CID 143943759) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide.

Molecular Properties

Compound Name2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide
PubChem CID143943759
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide
SMILESCCC(C(N)=O)C1c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C2C(=O)OCC21)OCO3
InChIInChI=1S/C25H27NO8/c1-4-12(24(26)28)21-14-8-17-16(33-10-34-17)7-13(14)20(22-15(21)9-32-25(22)29)11-5-18(30-2)23(27)19(6-11)31-3/h5-8,12,15,20-22,27H,4,9-10H2,1-3H3,(H2,26,28)
InChIKeyVOQMUYRAGBWYDU-UHFFFAOYSA-N
XLogP2.67
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]pentanoic acid
CID 118935519
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
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
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide
CID 163571575
(5S,5aR,8aR,9R)-5-[2-(diethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 18647635
(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 90661868
5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70958625
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
(5S,5aS,8aR,9R)-5-(4-ethyltriazol-1-yl)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 53248794
(5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
CID 45264396

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide?
The IUPAC name of 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide (CID 143943759) is 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide.
What is the SMILES notation for 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide?
The canonical SMILES for 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide is CCC(C(N)=O)C1c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C2C(=O)OCC21)OCO3.
What is the InChIKey of 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide?
The InChIKey is VOQMUYRAGBWYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-4-12(24(26)28)21-14-8-17-16(33-10-34-17)7-13(14)20(22-15(21)9-32-25(22)29)11-5-18(30-2)23(27)19(6-11)31-3/h5-8,12,15,20-22,27H,4,9-10H2,1-3H3,(H2,26,28).
What are the key properties of 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide?
2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide has a molecular weight of 469.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide is sourced from PubChem (CID 143943759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).