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

C33H38N2O7 — CID 53319347

IUPAC(5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCCN(CC)CCc1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
InChIInChI=1S/C33H38N2O7/c1-5-35(6-2)12-11-19-7-9-21(10-8-19)34-31-23-16-26-25(41-18-42-26)15-22(23)29(30-24(31)17-40-33(30)37)20-13-27(38-3)32(36)28(14-20)39-4/h7-10,13-16,24,29-31,34,36H,5-6,11-12,17-18H2,1-4H3/t24-,29+,30-,31+/m0/s1
InChIKeyRJVWSVNQVSTZRV-QIXIFPRPSA-N
MW574.67 g/mol
LogP5.11
Rot. Bonds10

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

(5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 53319347) has the molecular formula C33H38N2O7 and a molecular weight of 574.67 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID53319347
Molecular FormulaC33H38N2O7
Molecular Weight574.67 g/mol
Exact Mass574.27
IUPAC Name(5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCCN(CC)CCc1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1
InChIInChI=1S/C33H38N2O7/c1-5-35(6-2)12-11-19-7-9-21(10-8-19)34-31-23-16-26-25(41-18-42-26)15-22(23)29(30-24(31)17-40-33(30)37)20-13-27(38-3)32(36)28(14-20)39-4/h7-10,13-16,24,29-31,34,36H,5-6,11-12,17-18H2,1-4H3/t24-,29+,30-,31+/m0/s1
InChIKeyRJVWSVNQVSTZRV-QIXIFPRPSA-N
XLogP5.11
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-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)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 53319347) is (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-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)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is CCN(CC)CCc1ccc(N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc1.
What is the InChIKey of (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is RJVWSVNQVSTZRV-QIXIFPRPSA-N. The full InChI is InChI=1S/C33H38N2O7/c1-5-35(6-2)12-11-19-7-9-21(10-8-19)34-31-23-16-26-25(41-18-42-26)15-22(23)29(30-24(31)17-40-33(30)37)20-13-27(38-3)32(36)28(14-20)39-4/h7-10,13-16,24,29-31,34,36H,5-6,11-12,17-18H2,1-4H3/t24-,29+,30-,31+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 574.67 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-[4-[2-(diethylamino)ethyl]anilino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 53319347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).