[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate

C20H18N2O8 — CID 23657841

IUPAC[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C3C(=O)c4cccc(O)c4C(=O)C3C2=[N+]=[N-])[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C20H18N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,10,12,17-19,24,27-29H,1-2H3/t10?,12?,17-,18+,19+,20+/m0/s1
InChIKeyMALXVFRAOACKGO-BGMLUJJHSA-N
MW414.37 g/mol
LogP-0.60
Rot. Bonds1

About [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate

[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate (PubChem CID 23657841) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate
PubChem CID23657841
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate
SMILESCC(=O)O[C@@H]1C2=C(C3C(=O)c4cccc(O)c4C(=O)C3C2=[N+]=[N-])[C@H](O)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C20H18N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,10,12,17-19,24,27-29H,1-2H3/t10?,12?,17-,18+,19+,20+/m0/s1
InChIKeyMALXVFRAOACKGO-BGMLUJJHSA-N
XLogP-0.60
TPSA177.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate with MolForge

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Related Compounds

[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
CID 163156020
[(1R,2R,3R,4S)-1-acetyloxy-11-hydrazinylidene-2,4,5,9,10-pentahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-3-yl] acetate
CID 163127700
[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
CID 14832179
5-hydroxy-2,3-diphenyl-2,3-dihydronaphthalene-1,4-dione
CID 139635069
(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
CID 139638136
[(1S,2R,3S,4R)-2-acetyloxy-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
CID 163173883
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
CID 155801744
4-hydroxy-2-prop-1-ynoxyindene-1,3-dione
CID 139637968
[(1R,2R,3R,4S)-1,3-diacetyloxy-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-2-yl] 2-methylpropanoate
CID 135744234
8-hydroxy-2-methoxy-2,3-dihydronaphthalene-1,4-dione
CID 15955456
1a-acetyl-3,7-dihydroxy-7a-methyl-7H-naphtho[2,3-b]oxiren-2-one
CID 162845090
3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
CID 163115761

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate?
The IUPAC name of [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate (CID 23657841) is [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate is CC(=O)O[C@@H]1C2=C(C3C(=O)c4cccc(O)c4C(=O)C3C2=[N+]=[N-])[C@H](O)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate?
The InChIKey is MALXVFRAOACKGO-BGMLUJJHSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-6(23)30-19-13-11(17(27)18(28)20(19,2)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,10,12,17-19,24,27-29H,1-2H3/t10?,12?,17-,18+,19+,20+/m0/s1.
What are the key properties of [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate?
[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate has a molecular weight of 414.37 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate is sourced from PubChem (CID 23657841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).