(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione

C18H14O7S — CID 23260017

IUPAC(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
SMILESCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O)C1)C(=O)c1ccsc1C3=O
InChIInChI=1S/C18H14O7S/c1-6(19)18(25)4-8-10(9(20)5-18)15(23)11-12(14(8)22)16(24)17-7(13(11)21)2-3-26-17/h2-3,9,20,22-23,25H,4-5H2,1H3/t9-,18-/m1/s1
InChIKeyJNNUIBURIGADJX-DYBLOJMWSA-N
MW374.37 g/mol
LogP1.23
Rot. Bonds1

About (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione

(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione (PubChem CID 23260017) has the molecular formula C18H14O7S and a molecular weight of 374.37 g/mol. Its IUPAC name is (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione.

Molecular Properties

Compound Name(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
PubChem CID23260017
Molecular FormulaC18H14O7S
Molecular Weight374.37 g/mol
Exact Mass374.05
IUPAC Name(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione
SMILESCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O)C1)C(=O)c1ccsc1C3=O
InChIInChI=1S/C18H14O7S/c1-6(19)18(25)4-8-10(9(20)5-18)15(23)11-12(14(8)22)16(24)17-7(13(11)21)2-3-26-17/h2-3,9,20,22-23,25H,4-5H2,1H3/t9-,18-/m1/s1
InChIKeyJNNUIBURIGADJX-DYBLOJMWSA-N
XLogP1.23
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.23
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

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
(7S,9R)-9-acetyl-6,9,11-trihydroxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 70886719
9-acetyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13453494
9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 70603459
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
(7S,9R)-9-acetyl-7-[[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]methyl]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166688276
(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
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
(9S)-9-acetyl-7-[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134692768
(7R,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 124870317
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;dihydrochloride
CID 23621257

Frequently Asked Questions

What is the IUPAC name of (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione?
The IUPAC name of (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione (CID 23260017) is (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione.
What is the SMILES notation for (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione?
The canonical SMILES for (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione is CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O)C1)C(=O)c1ccsc1C3=O.
What is the InChIKey of (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione?
The InChIKey is JNNUIBURIGADJX-DYBLOJMWSA-N. The full InChI is InChI=1S/C18H14O7S/c1-6(19)18(25)4-8-10(9(20)5-18)15(23)11-12(14(8)22)16(24)17-7(13(11)21)2-3-26-17/h2-3,9,20,22-23,25H,4-5H2,1H3/t9-,18-/m1/s1.
What are the key properties of (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione?
(6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione has a molecular weight of 374.37 g/mol, XLogP of 1.23, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R)-8-acetyl-5,6,8,10-tetrahydroxy-7,9-dihydro-6H-naphtho[2,3-f][1]benzothiole-4,11-dione is sourced from PubChem (CID 23260017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).