[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate

C21H18O8 — CID 14760066

IUPAC[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H18O8/c1-9(22)29-8-21(28)6-12-14(13(23)7-21)20(27)16-15(19(12)26)17(24)10-4-2-3-5-11(10)18(16)25/h2-5,13,23,26-28H,6-8H2,1H3/t13-,21-/m0/s1
InChIKeyRSTAEYYSTDRHSR-ZSEKCTLFSA-N
MW398.37 g/mol
LogP1.15
Rot. Bonds2

About [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate

[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate (PubChem CID 14760066) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
PubChem CID14760066
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
SMILESCC(=O)OC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H18O8/c1-9(22)29-8-21(28)6-12-14(13(23)7-21)20(27)16-15(19(12)26)17(24)10-4-2-3-5-11(10)18(16)25/h2-5,13,23,26-28H,6-8H2,1H3/t13-,21-/m0/s1
InChIKeyRSTAEYYSTDRHSR-ZSEKCTLFSA-N
XLogP1.15
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 57020744
5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate
CID 70522572
[1-oxo-1-(propylamino)octan-4-yl] 2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]acetate
CID 70521263
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 70886719
(7S,9S,10R)-9-acetyl-9-amino-6,7,10,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 139619879
[2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate
CID 101100538
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
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3S)-3-ethynyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl acetate
CID 23260644
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 25009242
[(4S)-4-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl N-(4-methoxyphenyl)carbamate
CID 57212170

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate?
The IUPAC name of [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate (CID 14760066) is [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate is CC(=O)OC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate?
The InChIKey is RSTAEYYSTDRHSR-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H18O8/c1-9(22)29-8-21(28)6-12-14(13(23)7-21)20(27)16-15(19(12)26)17(24)10-4-2-3-5-11(10)18(16)25/h2-5,13,23,26-28H,6-8H2,1H3/t13-,21-/m0/s1.
What are the key properties of [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate?
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate has a molecular weight of 398.37 g/mol, XLogP of 1.15, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate is sourced from PubChem (CID 14760066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).