(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one

C22H19BrO6 — CID 142048078

IUPAC(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
SMILESC=C1c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)CC[C@](O)(C(=O)CBr)C3
InChIInChI=1S/C22H19BrO6/c1-10-16-12(4-3-5-14(16)29-2)20(26)18-17(10)19(25)11-6-7-22(28,15(24)9-23)8-13(11)21(18)27/h3-5,25,27-28H,1,6-9H2,2H3/t22-/m1/s1
InChIKeyXIIHEFHFHRPDCI-JOCHJYFZSA-N
MW459.29 g/mol
LogP2.90
Rot. Bonds3

About (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one

(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one (PubChem CID 142048078) has the molecular formula C22H19BrO6 and a molecular weight of 459.29 g/mol. Its IUPAC name is (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one.

Molecular Properties

Compound Name(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
PubChem CID142048078
Molecular FormulaC22H19BrO6
Molecular Weight459.29 g/mol
Exact Mass458.04
IUPAC Name(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
SMILESC=C1c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)CC[C@](O)(C(=O)CBr)C3
InChIInChI=1S/C22H19BrO6/c1-10-16-12(4-3-5-14(16)29-2)20(26)18-17(10)19(25)11-6-7-22(28,15(24)9-23)8-13(11)21(18)27/h3-5,25,27-28H,1,6-9H2,2H3/t22-/m1/s1
InChIKeyXIIHEFHFHRPDCI-JOCHJYFZSA-N
XLogP2.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 123421599
(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92969709
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
9-[2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxyacetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 53462548
6,8,10,11-tetrahydroxy-1-methoxy-12-methylidene-7,8,9,10-tetrahydrotetracen-5-one
CID 174344250
[(6Z)-1-thiacyclodec-6-en-3,8-diyn-5-yl] (2R)-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylate
CID 10052723
(9R)-6,9,11-trihydroxy-9-(2-octoxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 13292997
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 165084046
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
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
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one?
The IUPAC name of (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one (CID 142048078) is (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one.
What is the SMILES notation for (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one?
The canonical SMILES for (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one is C=C1c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)CC[C@](O)(C(=O)CBr)C3.
What is the InChIKey of (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one?
The InChIKey is XIIHEFHFHRPDCI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19BrO6/c1-10-16-12(4-3-5-14(16)29-2)20(26)18-17(10)19(25)11-6-7-22(28,15(24)9-23)8-13(11)21(18)27/h3-5,25,27-28H,1,6-9H2,2H3/t22-/m1/s1.
What are the key properties of (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one?
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one has a molecular weight of 459.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one is sourced from PubChem (CID 142048078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).