(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium

C20H19N2O8+ — CID 134839307

IUPAC(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium
SMILESCOCOc1cccc2c1C(=O)C1=C([N+]#N)C3=C(C1=C2O)[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]3O
InChIInChI=1S/C20H18N2O8/c1-20(28)18(26)13-11(17(25)19(20)27)10-12(14(13)22-21)16(24)9-7(15(10)23)4-3-5-8(9)30-6-29-2/h3-5,17-19,25-28H,6H2,1-2H3/p+1/t17-,18+,19+,20+/m0/s1
InChIKeyBVOFWYZKTNQXRV-MTQWCTHYSA-O
MW415.38 g/mol
LogP0.40
Rot. Bonds3

About (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium

(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium (PubChem CID 134839307) has the molecular formula C20H19N2O8+ and a molecular weight of 415.38 g/mol. Its IUPAC name is (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium.

Molecular Properties

Compound Name(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium
PubChem CID134839307
Molecular FormulaC20H19N2O8+
Molecular Weight415.38 g/mol
Exact Mass415.11
IUPAC Name(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium
SMILESCOCOc1cccc2c1C(=O)C1=C([N+]#N)C3=C(C1=C2O)[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]3O
InChIInChI=1S/C20H18N2O8/c1-20(28)18(26)13-11(17(25)19(20)27)10-12(14(13)22-21)16(24)9-7(15(10)23)4-3-5-8(9)30-6-29-2/h3-5,17-19,25-28H,6H2,1-2H3/p+1/t17-,18+,19+,20+/m0/s1
InChIKeyBVOFWYZKTNQXRV-MTQWCTHYSA-O
XLogP0.40
TPSA164.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium with MolForge

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Related Compounds

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ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium?
The IUPAC name of (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium (CID 134839307) is (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium.
What is the SMILES notation for (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium?
The canonical SMILES for (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium is COCOc1cccc2c1C(=O)C1=C([N+]#N)C3=C(C1=C2O)[C@H](O)[C@@H](O)[C@](C)(O)[C@@H]3O.
What is the InChIKey of (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium?
The InChIKey is BVOFWYZKTNQXRV-MTQWCTHYSA-O. The full InChI is InChI=1S/C20H18N2O8/c1-20(28)18(26)13-11(17(25)19(20)27)10-12(14(13)22-21)16(24)9-7(15(10)23)4-3-5-8(9)30-6-29-2/h3-5,17-19,25-28H,6H2,1-2H3/p+1/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium?
(1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium has a molecular weight of 415.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-1,2,3,4,5-pentahydroxy-9-(methoxymethoxy)-2-methyl-10-oxo-3,4-dihydro-1H-benzo[b]fluorene-11-diazonium is sourced from PubChem (CID 134839307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).