[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

C39H35NO11 — CID 71727697

IUPAC[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CNC(=O)OCC3c5ccccc5-c5ccccc53)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C39H35NO11/c1-44-31-12-20(13-32(45-2)37(31)46-3)34-25-14-29-30(50-19-49-29)15-26(25)36(28-18-47-38(42)35(28)34)51-33(41)16-40-39(43)48-17-27-23-10-6-4-8-21(23)22-9-5-7-11-24(22)27/h4-15,27-28,34-36H,16-19H2,1-3H3,(H,40,43)/t28-,34+,35+,36-/m0/s1
InChIKeyGZYAOYSLZPNNGX-OQXPXOCRSA-N
MW693.71 g/mol
LogP5.50
Rot. Bonds9

About [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (PubChem CID 71727697) has the molecular formula C39H35NO11 and a molecular weight of 693.71 g/mol. Its IUPAC name is [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
PubChem CID71727697
Molecular FormulaC39H35NO11
Molecular Weight693.71 g/mol
Exact Mass693.22
IUPAC Name[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CNC(=O)OCC3c5ccccc5-c5ccccc53)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C39H35NO11/c1-44-31-12-20(13-32(45-2)37(31)46-3)34-25-14-29-30(50-19-49-29)15-26(25)36(28-18-47-38(42)35(28)34)51-33(41)16-40-39(43)48-17-27-23-10-6-4-8-21(23)22-9-5-7-11-24(22)27/h4-15,27-28,34-36H,16-19H2,1-3H3,(H,40,43)/t28-,34+,35+,36-/m0/s1
InChIKeyGZYAOYSLZPNNGX-OQXPXOCRSA-N
XLogP5.50
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

[(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
[(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,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
[(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
N-[(5S,5aS,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-phenylacetamide
CID 45371563
N-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-phenylacetamide
CID 75112223
[(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] butanoate
CID 71541308
1-O-butyl 3-O-[8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
CID 44545179
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
[(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] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 22819965
(5aR,8aR,9R)-5-prop-2-enoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10813588

Frequently Asked Questions

What is the IUPAC name of [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The IUPAC name of [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (CID 71727697) is [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.
What is the SMILES notation for [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The canonical SMILES for [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CNC(=O)OCC3c5ccccc5-c5ccccc53)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The InChIKey is GZYAOYSLZPNNGX-OQXPXOCRSA-N. The full InChI is InChI=1S/C39H35NO11/c1-44-31-12-20(13-32(45-2)37(31)46-3)34-25-14-29-30(50-19-49-29)15-26(25)36(28-18-47-38(42)35(28)34)51-33(41)16-40-39(43)48-17-27-23-10-6-4-8-21(23)22-9-5-7-11-24(22)27/h4-15,27-28,34-36H,16-19H2,1-3H3,(H,40,43)/t28-,34+,35+,36-/m0/s1.
What are the key properties of [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
[(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate has a molecular weight of 693.71 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is sourced from PubChem (CID 71727697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).