(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C21H18O8 — CID 139363909

IUPAC(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3O
InChIInChI=1S/C21H18O8/c1-29-13-4-2-3-9-15(13)21(28)17-16(18(9)25)19(26)10-5-8(12(24)7-22)6-11(23)14(10)20(17)27/h2-4,8,11,22-23,26-27H,5-7H2,1H3/t8-,11?/m1/s1
InChIKeyASMBMDAJJWDKCJ-RZZZFEHKSA-N
MW398.37 g/mol
LogP1.04
Rot. Bonds3

About (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 139363909) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID139363909
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3O
InChIInChI=1S/C21H18O8/c1-29-13-4-2-3-9-15(13)21(28)17-16(18(9)25)19(26)10-5-8(12(24)7-22)6-11(23)14(10)20(17)27/h2-4,8,11,22-23,26-27H,5-7H2,1H3/t8-,11?/m1/s1
InChIKeyASMBMDAJJWDKCJ-RZZZFEHKSA-N
XLogP1.04
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.04
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'}

Analyze (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione with MolForge

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Related Compounds

6,8,10,11-tetrahydroxy-1-methoxy-12-methylidene-7,8,9,10-tetrahydrotetracen-5-one
CID 174344250
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
(10S)-10-[(2R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 70292630
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
CID 145305319
(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-6-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835284
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
CID 142144213
(2S,3S)-4-amino-2-methyloxan-3-ol;6,7,11-trihydroxy-9-(2-hydroxyacetyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 145418831
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 145125378
[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate
CID 167159774

Frequently Asked Questions

What is the IUPAC name of (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 139363909) is (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3O.
What is the InChIKey of (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is ASMBMDAJJWDKCJ-RZZZFEHKSA-N. The full InChI is InChI=1S/C21H18O8/c1-29-13-4-2-3-9-15(13)21(28)17-16(18(9)25)19(26)10-5-8(12(24)7-22)6-11(23)14(10)20(17)27/h2-4,8,11,22-23,26-27H,5-7H2,1H3/t8-,11?/m1/s1.
What are the key properties of (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 398.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 139363909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).