methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate

C18H16O8 — CID 58733732

IUPACmethyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(C)c(OC(C)=O)c(OC(C)=O)cc2c1
InChIInChI=1S/C18H16O8/c1-8-15-11(5-12(18(23)24-4)6-13(21)16(15)22)7-14(25-9(2)19)17(8)26-10(3)20/h5-7H,1-4H3,(H,21,22)
InChIKeyMUFACWIOIOTWBX-UHFFFAOYSA-N
MW360.32 g/mol
LogP1.85
Rot. Bonds3

About methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate

methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 58733732) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID58733732
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Namemethyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(C)c(OC(C)=O)c(OC(C)=O)cc2c1
InChIInChI=1S/C18H16O8/c1-8-15-11(5-12(18(23)24-4)6-13(21)16(15)22)7-14(25-9(2)19)17(8)26-10(3)20/h5-7H,1-4H3,(H,21,22)
InChIKeyMUFACWIOIOTWBX-UHFFFAOYSA-N
XLogP1.85
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate (CID 58733732) is methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(C)c(OC(C)=O)c(OC(C)=O)cc2c1.
What is the InChIKey of methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is MUFACWIOIOTWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O8/c1-8-15-11(5-12(18(23)24-4)6-13(21)16(15)22)7-14(25-9(2)19)17(8)26-10(3)20/h5-7H,1-4H3,(H,21,22).
What are the key properties of methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate?
methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-diacetyloxy-5-hydroxy-4-methyl-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 58733732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).