[(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] 2-methoxypyridine-3-carboxylate

C29H27NO10 — CID 144849742

IUPAC[(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] 2-methoxypyridine-3-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cccnc3OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H27NO10/c1-33-21-8-14(9-22(34-2)26(21)35-3)23-16-10-19-20(39-13-38-19)11-17(16)25(18-12-37-29(32)24(18)23)40-28(31)15-6-5-7-30-27(15)36-4/h5-11,18,23-25H,12-13H2,1-4H3/t18-,23+,24-,25-/m0/s1
InChIKeyDMMQWHHWFICRIJ-PVUOONDNSA-N
MW549.53 g/mol
LogP3.68
Rot. Bonds7

About [(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] 2-methoxypyridine-3-carboxylate

[(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] 2-methoxypyridine-3-carboxylate (PubChem CID 144849742) has the molecular formula C29H27NO10 and a molecular weight of 549.53 g/mol. Its IUPAC name is [(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] 2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(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] 2-methoxypyridine-3-carboxylate
PubChem CID144849742
Molecular FormulaC29H27NO10
Molecular Weight549.53 g/mol
Exact Mass549.16
IUPAC Name[(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] 2-methoxypyridine-3-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cccnc3OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H27NO10/c1-33-21-8-14(9-22(34-2)26(21)35-3)23-16-10-19-20(39-13-38-19)11-17(16)25(18-12-37-29(32)24(18)23)40-28(31)15-6-5-7-30-27(15)36-4/h5-11,18,23-25H,12-13H2,1-4H3/t18-,23+,24-,25-/m0/s1
InChIKeyDMMQWHHWFICRIJ-PVUOONDNSA-N
XLogP3.68
TPSA120.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [(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] 2-methoxypyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] 2-methoxypyridine-3-carboxylate?
The IUPAC name of [(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] 2-methoxypyridine-3-carboxylate (CID 144849742) is [(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] 2-methoxypyridine-3-carboxylate.
What is the SMILES notation for [(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] 2-methoxypyridine-3-carboxylate?
The canonical SMILES for [(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] 2-methoxypyridine-3-carboxylate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cccnc3OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(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] 2-methoxypyridine-3-carboxylate?
The InChIKey is DMMQWHHWFICRIJ-PVUOONDNSA-N. The full InChI is InChI=1S/C29H27NO10/c1-33-21-8-14(9-22(34-2)26(21)35-3)23-16-10-19-20(39-13-38-19)11-17(16)25(18-12-37-29(32)24(18)23)40-28(31)15-6-5-7-30-27(15)36-4/h5-11,18,23-25H,12-13H2,1-4H3/t18-,23+,24-,25-/m0/s1.
What are the key properties of [(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] 2-methoxypyridine-3-carboxylate?
[(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] 2-methoxypyridine-3-carboxylate has a molecular weight of 549.53 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 144849742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).