4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione

C21H19NO9 — CID 171065001

IUPAC4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC1(CC3O)OOC1CON
InChIInChI=1S/C21H19NO9/c1-28-11-4-2-3-8-14(11)20(27)16-15(17(8)24)18(25)9-5-21(12(7-29-22)30-31-21)6-10(23)13(9)19(16)26/h2-4,10,12,23,25-26H,5-7,22H2,1H3
InChIKeyFESZIDHXUHBECZ-UHFFFAOYSA-N
MW429.38 g/mol
LogP0.82
Rot. Bonds3

About 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione

4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione (PubChem CID 171065001) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione.

Molecular Properties

Compound Name4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
PubChem CID171065001
Molecular FormulaC21H19NO9
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Name4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC1(CC3O)OOC1CON
InChIInChI=1S/C21H19NO9/c1-28-11-4-2-3-8-14(11)20(27)16-15(17(8)24)18(25)9-5-21(12(7-29-22)30-31-21)6-10(23)13(9)19(16)26/h2-4,10,12,23,25-26H,5-7,22H2,1H3
InChIKeyFESZIDHXUHBECZ-UHFFFAOYSA-N
XLogP0.82
TPSA157.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 54310816
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 170636701
N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
CID 101432074
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
(9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-4-methoxy-7,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 160980319
6,8,10,11-tetrahydroxy-1-methoxy-12-methylidene-7,8,9,10-tetrahydrotetracen-5-one
CID 174344250
9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 70603459
6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 54242132

Frequently Asked Questions

What is the IUPAC name of 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione?
The IUPAC name of 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione (CID 171065001) is 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione.
What is the SMILES notation for 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione?
The canonical SMILES for 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC1(CC3O)OOC1CON.
What is the InChIKey of 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione?
The InChIKey is FESZIDHXUHBECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO9/c1-28-11-4-2-3-8-14(11)20(27)16-15(17(8)24)18(25)9-5-21(12(7-29-22)30-31-21)6-10(23)13(9)19(16)26/h2-4,10,12,23,25-26H,5-7,22H2,1H3.
What are the key properties of 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione?
4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione has a molecular weight of 429.38 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione is sourced from PubChem (CID 171065001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).