[(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] N-[2-(1H-indol-3-yl)ethyl]carbamate

C33H32N2O9 — CID 52953078

IUPAC[(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] N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NCCc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H32N2O9/c1-38-26-10-18(11-27(39-2)31(26)40-3)28-20-12-24-25(43-16-42-24)13-21(20)30(22-15-41-32(36)29(22)28)44-33(37)34-9-8-17-14-35-23-7-5-4-6-19(17)23/h4-7,10-14,22,28-30,35H,8-9,15-16H2,1-3H3,(H,34,37)/t22-,28+,29-,30+/m0/s1
InChIKeyXJWBGDSOQZTLDF-GEYQZXRLSA-N
MW600.62 g/mol
LogP4.87
Rot. Bonds8

About [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate

[(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] N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 52953078) has the molecular formula C33H32N2O9 and a molecular weight of 600.62 g/mol. Its IUPAC name is [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(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] N-[2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID52953078
Molecular FormulaC33H32N2O9
Molecular Weight600.62 g/mol
Exact Mass600.21
IUPAC Name[(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] N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NCCc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H32N2O9/c1-38-26-10-18(11-27(39-2)31(26)40-3)28-20-12-24-25(43-16-42-24)13-21(20)30(22-15-41-32(36)29(22)28)44-33(37)34-9-8-17-14-35-23-7-5-4-6-19(17)23/h4-7,10-14,22,28-30,35H,8-9,15-16H2,1-3H3,(H,34,37)/t22-,28+,29-,30+/m0/s1
InChIKeyXJWBGDSOQZTLDF-GEYQZXRLSA-N
XLogP4.87
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 52953078) is [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)NCCc3c[nH]c5ccccc35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is XJWBGDSOQZTLDF-GEYQZXRLSA-N. The full InChI is InChI=1S/C33H32N2O9/c1-38-26-10-18(11-27(39-2)31(26)40-3)28-20-12-24-25(43-16-42-24)13-21(20)30(22-15-41-32(36)29(22)28)44-33(37)34-9-8-17-14-35-23-7-5-4-6-19(17)23/h4-7,10-14,22,28-30,35H,8-9,15-16H2,1-3H3,(H,34,37)/t22-,28+,29-,30+/m0/s1.
What are the key properties of [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate?
[(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] N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 600.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 52953078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).