methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate

C21H20O9 — CID 162945459

IUPACmethyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate
SMILESCOC(=O)C1c2c(O)c3c(c(O)c2C(O)CC1(C)O)C(=O)C1C(O)=CC=CC1C3=O
InChIInChI=1S/C21H20O9/c1-21(29)6-9(23)11-12(15(21)20(28)30-2)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,7,9-10,15,22-23,26-27,29H,6H2,1-2H3
InChIKeyYVWJMIHCLKAVGS-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.17
Rot. Bonds1

About methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate

methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate (PubChem CID 162945459) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate
PubChem CID162945459
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Namemethyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate
SMILESCOC(=O)C1c2c(O)c3c(c(O)c2C(O)CC1(C)O)C(=O)C1C(O)=CC=CC1C3=O
InChIInChI=1S/C21H20O9/c1-21(29)6-9(23)11-12(15(21)20(28)30-2)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,7,9-10,15,22-23,26-27,29H,6H2,1-2H3
InChIKeyYVWJMIHCLKAVGS-UHFFFAOYSA-N
XLogP1.17
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate?
The IUPAC name of methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate (CID 162945459) is methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate.
What is the SMILES notation for methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate?
The canonical SMILES for methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate is COC(=O)C1c2c(O)c3c(c(O)c2C(O)CC1(C)O)C(=O)C1C(O)=CC=CC1C3=O.
What is the InChIKey of methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate?
The InChIKey is YVWJMIHCLKAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-21(29)6-9(23)11-12(15(21)20(28)30-2)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,7,9-10,15,22-23,26-27,29H,6H2,1-2H3.
What are the key properties of methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate?
methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 1.17, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5,7,12-pentahydroxy-2-methyl-6,11-dioxo-3,4,6a,10a-tetrahydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 162945459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).