1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one

C27H29NO9 — CID 67923744

IUPAC1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCN3CCCC3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C27H29NO9/c1-32-20-8-14(9-21(33-2)25(20)30)23-15-10-18-19(37-13-36-18)11-16(15)26(17-12-35-27(31)24(17)23)34-7-6-28-5-3-4-22(28)29/h8-11,17,23-24,26,30H,3-7,12-13H2,1-2H3/t17-,23+,24-,26+/m0/s1
InChIKeyOMSXMFIRVBTMFS-UNNDNGOYSA-N
MW511.53 g/mol
LogP2.75
Rot. Bonds7

About 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one

1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one (PubChem CID 67923744) has the molecular formula C27H29NO9 and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one
PubChem CID67923744
Molecular FormulaC27H29NO9
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC Name1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCN3CCCC3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C27H29NO9/c1-32-20-8-14(9-21(33-2)25(20)30)23-15-10-18-19(37-13-36-18)11-16(15)26(17-12-35-27(31)24(17)23)34-7-6-28-5-3-4-22(28)29/h8-11,17,23-24,26,30H,3-7,12-13H2,1-2H3/t17-,23+,24-,26+/m0/s1
InChIKeyOMSXMFIRVBTMFS-UNNDNGOYSA-N
XLogP2.75
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one (CID 67923744) is 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OCCN3CCCC3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is OMSXMFIRVBTMFS-UNNDNGOYSA-N. The full InChI is InChI=1S/C27H29NO9/c1-32-20-8-14(9-21(33-2)25(20)30)23-15-10-18-19(37-13-36-18)11-16(15)26(17-12-35-27(31)24(17)23)34-7-6-28-5-3-4-22(28)29/h8-11,17,23-24,26,30H,3-7,12-13H2,1-2H3/t17-,23+,24-,26+/m0/s1.
What are the key properties of 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one?
1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 511.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(5S,5aR,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]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 67923744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).