6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C22H20O7 — CID 123421599

IUPAC6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(C(=O)CO)CC3
InChIInChI=1S/C22H20O7/c1-22(14(24)9-23)7-6-10-12(8-22)20(27)16-17(18(10)25)21(28)15-11(19(16)26)4-3-5-13(15)29-2/h3-5,23,25,27H,6-9H2,1-2H3
InChIKeyDLFWOJJGTBPRFC-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.94
Rot. Bonds3

About 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 123421599) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID123421599
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(C(=O)CO)CC3
InChIInChI=1S/C22H20O7/c1-22(14(24)9-23)7-6-10-12(8-22)20(27)16-17(18(10)25)21(28)15-11(19(16)26)4-3-5-13(15)29-2/h3-5,23,25,27H,6-9H2,1-2H3
InChIKeyDLFWOJJGTBPRFC-UHFFFAOYSA-N
XLogP1.94
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(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
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
CID 142048078
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 143845208
6,11-dihydroxy-8-(2-hydroxyethanimidoyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 144566328
(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
(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
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 130253694

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 123421599) is 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C)(C(=O)CO)CC3.
What is the InChIKey of 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is DLFWOJJGTBPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-22(14(24)9-23)7-6-10-12(8-22)20(27)16-17(18(10)25)21(28)15-11(19(16)26)4-3-5-13(15)29-2/h3-5,23,25,27H,6-9H2,1-2H3.
What are the key properties of 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 396.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 123421599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).