[(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

C29H25NO11 — CID 45033636

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] 4-nitrobenzoate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H25NO11/c1-35-22-8-15(9-23(36-2)27(22)37-3)24-17-10-20-21(40-13-39-20)11-18(17)26(19-12-38-29(32)25(19)24)41-28(31)14-4-6-16(7-5-14)30(33)34/h4-11,19,24-26H,12-13H2,1-3H3/t19-,24+,25-,26-/m0/s1
InChIKeyHJAZXCVFEYGDKG-JYVYKJRCSA-N
MW563.52 g/mol
LogP4.18
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] 4-nitrobenzoate

[(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 (PubChem CID 45033636) has the molecular formula C29H25NO11 and a molecular weight of 563.52 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] 4-nitrobenzoate.

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] 4-nitrobenzoate
PubChem CID45033636
Molecular FormulaC29H25NO11
Molecular Weight563.52 g/mol
Exact Mass563.14
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] 4-nitrobenzoate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C29H25NO11/c1-35-22-8-15(9-23(36-2)27(22)37-3)24-17-10-20-21(40-13-39-20)11-18(17)26(19-12-38-29(32)25(19)24)41-28(31)14-4-6-16(7-5-14)30(33)34/h4-11,19,24-26H,12-13H2,1-3H3/t19-,24+,25-,26-/m0/s1
InChIKeyHJAZXCVFEYGDKG-JYVYKJRCSA-N
XLogP4.18
TPSA141.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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] 4-nitrobenzoate 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] 4-nitrobenzoate?
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] 4-nitrobenzoate (CID 45033636) 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] 4-nitrobenzoate.
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] 4-nitrobenzoate?
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] 4-nitrobenzoate is COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[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] 4-nitrobenzoate?
The InChIKey is HJAZXCVFEYGDKG-JYVYKJRCSA-N. The full InChI is InChI=1S/C29H25NO11/c1-35-22-8-15(9-23(36-2)27(22)37-3)24-17-10-20-21(40-13-39-20)11-18(17)26(19-12-38-29(32)25(19)24)41-28(31)14-4-6-16(7-5-14)30(33)34/h4-11,19,24-26H,12-13H2,1-3H3/t19-,24+,25-,26-/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] 4-nitrobenzoate?
[(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 has a molecular weight of 563.52 g/mol, XLogP of 4.18, 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] 4-nitrobenzoate is sourced from PubChem (CID 45033636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).