methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate

C22H18O10 — CID 15869849

IUPACmethyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(OC(C)=O)cc2cc3c(c(O)c2c1C)C(=O)C(OC)=C(OC(C)=O)C3=O
InChIInChI=1S/C22H18O10/c1-8-14-11(7-13(31-9(2)23)15(8)22(28)30-5)6-12-16(18(14)26)19(27)20(29-4)21(17(12)25)32-10(3)24/h6-7,26H,1-5H3
InChIKeyBHAZYBHMKNFQAV-UHFFFAOYSA-N
MW442.38 g/mol
LogP2.37
Rot. Bonds4

About methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate

methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate (PubChem CID 15869849) has the molecular formula C22H18O10 and a molecular weight of 442.38 g/mol. Its IUPAC name is methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate
PubChem CID15869849
Molecular FormulaC22H18O10
Molecular Weight442.38 g/mol
Exact Mass442.09
IUPAC Namemethyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate
SMILESCOC(=O)c1c(OC(C)=O)cc2cc3c(c(O)c2c1C)C(=O)C(OC)=C(OC(C)=O)C3=O
InChIInChI=1S/C22H18O10/c1-8-14-11(7-13(31-9(2)23)15(8)22(28)30-5)6-12-16(18(14)26)19(27)20(29-4)21(17(12)25)32-10(3)24/h6-7,26H,1-5H3
InChIKeyBHAZYBHMKNFQAV-UHFFFAOYSA-N
XLogP2.37
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426
methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate
CID 163096871
methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 10416763
methyl (6aR,7S,10aR)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 86289506
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
CID 73013836
methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate
CID 10372165
methyl (6aR,10aR)-6a,12-dihydroxy-8,10a-dimethoxy-1-methyl-6,7,10,11-tetraoxo-3-[(2S,3S,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxytetracene-2-carboxylate
CID 139589011
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 11786450
11-hydroxy-1,10-dimethoxy-8-methyltetracene-5,12-dione
CID 10066319
methyl 3,6,8-trihydroxy-4-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
CID 46201084
(6-acetyloxy-1-hydroxy-5-methoxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate
CID 100997919

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate?
The IUPAC name of methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate (CID 15869849) is methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate.
What is the SMILES notation for methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate?
The canonical SMILES for methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate is COC(=O)c1c(OC(C)=O)cc2cc3c(c(O)c2c1C)C(=O)C(OC)=C(OC(C)=O)C3=O.
What is the InChIKey of methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate?
The InChIKey is BHAZYBHMKNFQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O10/c1-8-14-11(7-13(31-9(2)23)15(8)22(28)30-5)6-12-16(18(14)26)19(27)20(29-4)21(17(12)25)32-10(3)24/h6-7,26H,1-5H3.
What are the key properties of methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate?
methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate has a molecular weight of 442.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-diacetyloxy-9-hydroxy-7-methoxy-1-methyl-5,8-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 15869849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).