dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate

C28H22O12 — CID 135545220

IUPACdimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate
SMILESCOC(=O)c1c(O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(O)c(C(=O)OC)c(c1c23)c54
InChIInChI=1S/C28H22O12/c1-35-9-7-11(37-3)15-17-13(9)14-10(36-2)8-12(38-4)16-18(14)20(22(28(34)40-6)26(32)24(16)30)19(17)21(27(33)39-5)25(31)23(15)29/h7-8,31-32H,1-6H3
InChIKeyAPRODJDUOMJVTO-UHFFFAOYSA-N
MW550.47 g/mol
LogP2.91
Rot. Bonds6

About dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate

dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate (PubChem CID 135545220) has the molecular formula C28H22O12 and a molecular weight of 550.47 g/mol. Its IUPAC name is dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate
PubChem CID135545220
Molecular FormulaC28H22O12
Molecular Weight550.47 g/mol
Exact Mass550.11
IUPAC Namedimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate
SMILESCOC(=O)c1c(O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(O)c(C(=O)OC)c(c1c23)c54
InChIInChI=1S/C28H22O12/c1-35-9-7-11(37-3)15-17-13(9)14-10(36-2)8-12(38-4)16-18(14)20(22(28(34)40-6)26(32)24(16)30)19(17)21(27(33)39-5)25(31)23(15)29/h7-8,31-32H,1-6H3
InChIKeyAPRODJDUOMJVTO-UHFFFAOYSA-N
XLogP2.91
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-ethyl-6-hydroxy-5-methoxybenzoate
CID 84790003
methyl 2-amino-6-hydroxy-3,4-dimethoxybenzoate
CID 84691006
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
methyl 2,6-dihydroxy-4-(2-hydroxy-4,6-dimethoxy-3-methylbenzoyl)oxy-3-methylbenzoate
CID 100921037
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
methyl 3-formyl-2,6-dihydroxy-4-methoxybenzoate
CID 71332014
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 8-hydroxy-2-[(2S)-2-hydroxypropyl]-7-methoxy-4-oxochromene-5-carboxylate
CID 139591334
methyl 4-(dimethoxymethyl)-2,6-dimethoxybenzoate
CID 11086825
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 3,4,5-trihydroxy-2-methoxy-6-oxobenzo[7]annulene-8-carboxylate
CID 5306188
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate?
The IUPAC name of dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate (CID 135545220) is dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate.
What is the SMILES notation for dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate?
The canonical SMILES for dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate is COC(=O)c1c(O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(O)c(C(=O)OC)c(c1c23)c54.
What is the InChIKey of dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate?
The InChIKey is APRODJDUOMJVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O12/c1-35-9-7-11(37-3)15-17-13(9)14-10(36-2)8-12(38-4)16-18(14)20(22(28(34)40-6)26(32)24(16)30)19(17)21(27(33)39-5)25(31)23(15)29/h7-8,31-32H,1-6H3.
What are the key properties of dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate?
dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate has a molecular weight of 550.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,11-dihydroxy-4,6,7,9-tetramethoxy-3,10-dioxoperylene-1,12-dicarboxylate is sourced from PubChem (CID 135545220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).