[(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate

C20H20N2O8 — CID 163127252

About [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate

[(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate (PubChem CID 163127252) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate
• PubChem CID: 163127252
• Molecular Formula: C20H20N2O8
• Molecular Weight: 416.39 g/mol
• Exact Mass: 416.12
• IUPAC Name: [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate
• SMILES: CC(=O)O[C@]1(C)[C@H](O)C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)[C@H](O)[C@H]1O
• InChI: InChI=1S/C20H20N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24-29H,21H2,1-2H3/t17-,18+,19+,20+/m0/s1
• InChIKey: BZLZGKDFHXAOQB-MTQWCTHYSA-N
• XLogP: -0.20
• TPSA: 186.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.39
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate?

The IUPAC name of [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate (CID 163127252) is [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate?

The canonical SMILES for [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate is CC(=O)O[C@]1(C)[C@H](O)C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)[C@H](O)[C@H]1O.

What is the InChIKey of [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate?

The InChIKey is BZLZGKDFHXAOQB-MTQWCTHYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24-29H,21H2,1-2H3/t17-,18+,19+,20+/m0/s1.

What are the key properties of [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate?

[(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate has a molecular weight of 416.39 g/mol, XLogP of -0.20, 1 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate is sourced from PubChem (CID 163127252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).