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

C19H16O10 — CID 11988956

IUPACmethyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)cc2c1
InChIInChI=1S/C19H16O10/c1-8(20)27-14-7-11-5-12(19(25)26-4)6-13(23)16(24)15(11)18(29-10(3)22)17(14)28-9(2)21/h5-7H,1-4H3,(H,23,24)
InChIKeyCBFBNJNXTMTDBC-UHFFFAOYSA-N
MW404.33 g/mol
LogP1.47
Rot. Bonds4

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

methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate (PubChem CID 11988956) has the molecular formula C19H16O10 and a molecular weight of 404.33 g/mol. Its IUPAC name is methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
PubChem CID11988956
Molecular FormulaC19H16O10
Molecular Weight404.33 g/mol
Exact Mass404.07
IUPAC Namemethyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(=O)c(O)c2c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)cc2c1
InChIInChI=1S/C19H16O10/c1-8(20)27-14-7-11-5-12(19(25)26-4)6-13(23)16(24)15(11)18(29-10(3)22)17(14)28-9(2)21/h5-7H,1-4H3,(H,23,24)
InChIKeyCBFBNJNXTMTDBC-UHFFFAOYSA-N
XLogP1.47
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate (CID 11988956) is methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(=O)c(O)c2c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)cc2c1.
What is the InChIKey of methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is CBFBNJNXTMTDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O10/c1-8(20)27-14-7-11-5-12(19(25)26-4)6-13(23)16(24)15(11)18(29-10(3)22)17(14)28-9(2)21/h5-7H,1-4H3,(H,23,24).
What are the key properties of methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate?
methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 404.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 11988956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).