(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C34H38N2O7 — CID 53318006

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(CCN5CCCCC5)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H38N2O7/c1-39-28-14-21(15-29(40-2)33(28)37)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(38)31(25)30)35-22-8-6-7-20(13-22)9-12-36-10-4-3-5-11-36/h6-8,13-17,25,30-32,35,37H,3-5,9-12,18-19H2,1-2H3/t25-,30+,31-,32+/m0/s1
InChIKeyNEBYOKSSNRJKSW-QGWJVEIISA-N
MW586.69 g/mol
LogP5.25
Rot. Bonds8

About (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 53318006) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID53318006
Molecular FormulaC34H38N2O7
Molecular Weight586.69 g/mol
Exact Mass586.27
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(CCN5CCCCC5)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C34H38N2O7/c1-39-28-14-21(15-29(40-2)33(28)37)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(38)31(25)30)35-22-8-6-7-20(13-22)9-12-36-10-4-3-5-11-36/h6-8,13-17,25,30-32,35,37H,3-5,9-12,18-19H2,1-2H3/t25-,30+,31-,32+/m0/s1
InChIKeyNEBYOKSSNRJKSW-QGWJVEIISA-N
XLogP5.25
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 53318006) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(CCN5CCCCC5)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is NEBYOKSSNRJKSW-QGWJVEIISA-N. The full InChI is InChI=1S/C34H38N2O7/c1-39-28-14-21(15-29(40-2)33(28)37)30-23-16-26-27(43-19-42-26)17-24(23)32(25-18-41-34(38)31(25)30)35-22-8-6-7-20(13-22)9-12-36-10-4-3-5-11-36/h6-8,13-17,25,30-32,35,37H,3-5,9-12,18-19H2,1-2H3/t25-,30+,31-,32+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 586.69 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3-(2-piperidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 53318006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).