methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate

C23H20O8 — CID 163050112

IUPACmethyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate
SMILESCOC(=O)C1c2cc3c(c(O)c2C(O)CC1CC(C)=O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C23H20O8/c1-9(24)6-10-7-15(26)18-12(16(10)23(30)31-2)8-13-19(22(18)29)21(28)17-11(20(13)27)4-3-5-14(17)25/h3-5,8,10,15-16,25-26,29H,6-7H2,1-2H3
InChIKeyDEGQGYBKXGMYQP-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.16
Rot. Bonds3

About methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate

methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate (PubChem CID 163050112) has the molecular formula C23H20O8 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate
PubChem CID163050112
Molecular FormulaC23H20O8
Molecular Weight424.41 g/mol
Exact Mass424.12
IUPAC Namemethyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate
SMILESCOC(=O)C1c2cc3c(c(O)c2C(O)CC1CC(C)=O)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C23H20O8/c1-9(24)6-10-7-15(26)18-12(16(10)23(30)31-2)8-13-19(22(18)29)21(28)17-11(20(13)27)4-3-5-14(17)25/h3-5,8,10,15-16,25-26,29H,6-7H2,1-2H3
InChIKeyDEGQGYBKXGMYQP-UHFFFAOYSA-N
XLogP2.16
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,4R)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 162958247
methyl (1R,2R)-4-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 177496457
methyl (1R,2R)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 15559458
methyl (1R,2R,4S)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 2754651
methyl (1R,2R,4S)-4-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 124584084
methyl (1R,2R,4S)-4-[(2R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 59603121
methyl (1R,2R,4S)-4-[(5S,6S)-4-(dimethylamino)-5-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 123134262
methyl (1R,2R,4S)-4-[(2S,4S,5S,6R)-4-(dimethylamino)-5-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
CID 124747801
9-acetyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13453494
(2S)-4-(3,4-dihydroxy-2-methoxy-5-methylcyclohexyl)oxy-2,5,7-trihydroxy-3-methoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
CID 90772447
methyl (1R,2R,4S)-4-[(2R,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;hydrochloride
CID 118117750
(7R,9R,10R)-7-[(2R,4S,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-1,9,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 162883137

Frequently Asked Questions

What is the IUPAC name of methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate?
The IUPAC name of methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate (CID 163050112) is methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate.
What is the SMILES notation for methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate?
The canonical SMILES for methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate is COC(=O)C1c2cc3c(c(O)c2C(O)CC1CC(C)=O)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate?
The InChIKey is DEGQGYBKXGMYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O8/c1-9(24)6-10-7-15(26)18-12(16(10)23(30)31-2)8-13-19(22(18)29)21(28)17-11(20(13)27)4-3-5-14(17)25/h3-5,8,10,15-16,25-26,29H,6-7H2,1-2H3.
What are the key properties of methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate?
methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate has a molecular weight of 424.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4-tetrahydrotetracene-1-carboxylate is sourced from PubChem (CID 163050112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).