[(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-methylquinoline-6-carboxylate

C33H29NO9 — CID 134140631

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-methylquinoline-6-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc5nc(C)ccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H29NO9/c1-16-5-6-17-9-18(7-8-23(17)34-16)32(35)43-30-21-13-25-24(41-15-42-25)12-20(21)28(29-22(30)14-40-33(29)36)19-10-26(37-2)31(39-4)27(11-19)38-3/h5-13,22,28-30H,14-15H2,1-4H3/t22-,28+,29-,30-/m0/s1
InChIKeyGKTRSPKVTKBRNF-SUAIOLNFSA-N
MW583.59 g/mol
LogP5.13
Rot. Bonds6

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-methylquinoline-6-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-methylquinoline-6-carboxylate (PubChem CID 134140631) has the molecular formula C33H29NO9 and a molecular weight of 583.59 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-methylquinoline-6-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-methylquinoline-6-carboxylate
PubChem CID134140631
Molecular FormulaC33H29NO9
Molecular Weight583.59 g/mol
Exact Mass583.18
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-methylquinoline-6-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc5nc(C)ccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H29NO9/c1-16-5-6-17-9-18(7-8-23(17)34-16)32(35)43-30-21-13-25-24(41-15-42-25)12-20(21)28(29-22(30)14-40-33(29)36)19-10-26(37-2)31(39-4)27(11-19)38-3/h5-13,22,28-30H,14-15H2,1-4H3/t22-,28+,29-,30-/m0/s1
InChIKeyGKTRSPKVTKBRNF-SUAIOLNFSA-N
XLogP5.13
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methylquinoline-6-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-methylquinoline-6-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-methylquinoline-6-carboxylate (CID 134140631) 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-methylquinoline-6-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-methylquinoline-6-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-methylquinoline-6-carboxylate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc5nc(C)ccc5c3)[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-methylquinoline-6-carboxylate?
The InChIKey is GKTRSPKVTKBRNF-SUAIOLNFSA-N. The full InChI is InChI=1S/C33H29NO9/c1-16-5-6-17-9-18(7-8-23(17)34-16)32(35)43-30-21-13-25-24(41-15-42-25)12-20(21)28(29-22(30)14-40-33(29)36)19-10-26(37-2)31(39-4)27(11-19)38-3/h5-13,22,28-30H,14-15H2,1-4H3/t22-,28+,29-,30-/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-methylquinoline-6-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-methylquinoline-6-carboxylate has a molecular weight of 583.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-methylquinoline-6-carboxylate is sourced from PubChem (CID 134140631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).