[(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-(1H-indol-3-yl)acetate

C32H29NO9 — CID 12073723

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-(1H-indol-3-yl)acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H29NO9/c1-36-25-8-16(9-26(37-2)31(25)38-3)28-19-11-23-24(41-15-40-23)12-20(19)30(21-14-39-32(35)29(21)28)42-27(34)10-17-13-33-22-7-5-4-6-18(17)22/h4-9,11-13,21,28-30,33H,10,14-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
InChIKeyOPEUSVDQNRETAU-MMNYTADISA-N
MW571.58 g/mol
LogP4.68
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-(1H-indol-3-yl)acetate

[(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-(1H-indol-3-yl)acetate (PubChem CID 12073723) has the molecular formula C32H29NO9 and a molecular weight of 571.58 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-(1H-indol-3-yl)acetate.

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-(1H-indol-3-yl)acetate
PubChem CID12073723
Molecular FormulaC32H29NO9
Molecular Weight571.58 g/mol
Exact Mass571.18
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-(1H-indol-3-yl)acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C32H29NO9/c1-36-25-8-16(9-26(37-2)31(25)38-3)28-19-11-23-24(41-15-40-23)12-20(19)30(21-14-39-32(35)29(21)28)42-27(34)10-17-13-33-22-7-5-4-6-18(17)22/h4-9,11-13,21,28-30,33H,10,14-15H2,1-3H3/t21-,28+,29-,30-/m0/s1
InChIKeyOPEUSVDQNRETAU-MMNYTADISA-N
XLogP4.68
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1H-indol-3-yl)acetate 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-(1H-indol-3-yl)acetate?
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-(1H-indol-3-yl)acetate (CID 12073723) 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-(1H-indol-3-yl)acetate.
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-(1H-indol-3-yl)acetate?
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-(1H-indol-3-yl)acetate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cc3c[nH]c5ccccc35)[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-(1H-indol-3-yl)acetate?
The InChIKey is OPEUSVDQNRETAU-MMNYTADISA-N. The full InChI is InChI=1S/C32H29NO9/c1-36-25-8-16(9-26(37-2)31(25)38-3)28-19-11-23-24(41-15-40-23)12-20(19)30(21-14-39-32(35)29(21)28)42-27(34)10-17-13-33-22-7-5-4-6-18(17)22/h4-9,11-13,21,28-30,33H,10,14-15H2,1-3H3/t21-,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-(1H-indol-3-yl)acetate?
[(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-(1H-indol-3-yl)acetate has a molecular weight of 571.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1H-indol-3-yl)acetate is sourced from PubChem (CID 12073723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).