[(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] 6-methoxypyridine-3-carboxylate

C28H25NO10 — CID 144849741

IUPAC[(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] 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cn1
InChIInChI=1S/C28H25NO10/c1-33-20-6-14(7-21(34-2)25(20)30)23-15-8-18-19(38-12-37-18)9-16(15)26(17-11-36-28(32)24(17)23)39-27(31)13-4-5-22(35-3)29-10-13/h4-10,17,23-24,26,30H,11-12H2,1-3H3/t17-,23+,24-,26+/m0/s1
InChIKeyMNZRINLUHCLCSX-UNNDNGOYSA-N
MW535.51 g/mol
LogP3.37
Rot. Bonds6

About [(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] 6-methoxypyridine-3-carboxylate

[(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] 6-methoxypyridine-3-carboxylate (PubChem CID 144849741) has the molecular formula C28H25NO10 and a molecular weight of 535.51 g/mol. Its IUPAC name is [(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] 6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(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] 6-methoxypyridine-3-carboxylate
PubChem CID144849741
Molecular FormulaC28H25NO10
Molecular Weight535.51 g/mol
Exact Mass535.15
IUPAC Name[(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] 6-methoxypyridine-3-carboxylate
SMILESCOc1ccc(C(=O)O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cn1
InChIInChI=1S/C28H25NO10/c1-33-20-6-14(7-21(34-2)25(20)30)23-15-8-18-19(38-12-37-18)9-16(15)26(17-11-36-28(32)24(17)23)39-27(31)13-4-5-22(35-3)29-10-13/h4-10,17,23-24,26,30H,11-12H2,1-3H3/t17-,23+,24-,26+/m0/s1
InChIKeyMNZRINLUHCLCSX-UNNDNGOYSA-N
XLogP3.37
TPSA131.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(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] 6-methoxypyridine-3-carboxylate with MolForge

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Related Compounds

[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] pyridine-3-carboxylate
CID 71819030
[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-nitrobenzoate
CID 45033636
(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
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
(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
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] methyl carbonate
CID 71712296
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,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
[(3aR,4R,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl] 4-methylbenzoate
CID 71541415
(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 15336522
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
(5S,5aS,8aR,9S)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6336365

Frequently Asked Questions

What is the IUPAC name of [(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] 6-methoxypyridine-3-carboxylate?
The IUPAC name of [(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] 6-methoxypyridine-3-carboxylate (CID 144849741) is [(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] 6-methoxypyridine-3-carboxylate.
What is the SMILES notation for [(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] 6-methoxypyridine-3-carboxylate?
The canonical SMILES for [(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] 6-methoxypyridine-3-carboxylate is COc1ccc(C(=O)O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cn1.
What is the InChIKey of [(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] 6-methoxypyridine-3-carboxylate?
The InChIKey is MNZRINLUHCLCSX-UNNDNGOYSA-N. The full InChI is InChI=1S/C28H25NO10/c1-33-20-6-14(7-21(34-2)25(20)30)23-15-8-18-19(38-12-37-18)9-16(15)26(17-11-36-28(32)24(17)23)39-27(31)13-4-5-22(35-3)29-10-13/h4-10,17,23-24,26,30H,11-12H2,1-3H3/t17-,23+,24-,26+/m0/s1.
What are the key properties of [(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] 6-methoxypyridine-3-carboxylate?
[(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] 6-methoxypyridine-3-carboxylate has a molecular weight of 535.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 144849741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).