6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid

C19H20O9 — CID 58275149

IUPAC6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OCCCCCC(=O)O)cc2c1
InChIInChI=1S/C19H20O9/c1-27-19(26)11-7-10-9-13(28-6-4-2-3-5-14(21)22)17(24)18(25)15(10)16(23)12(20)8-11/h7-9,24-25H,2-6H2,1H3,(H,20,23)(H,21,22)
InChIKeyYRPWKVICIHGAQD-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.13
Rot. Bonds8

About 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid

6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid (PubChem CID 58275149) has the molecular formula C19H20O9 and a molecular weight of 392.36 g/mol. Its IUPAC name is 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
PubChem CID58275149
Molecular FormulaC19H20O9
Molecular Weight392.36 g/mol
Exact Mass392.11
IUPAC Name6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
SMILESCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OCCCCCC(=O)O)cc2c1
InChIInChI=1S/C19H20O9/c1-27-19(26)11-7-10-9-13(28-6-4-2-3-5-14(21)22)17(24)18(25)15(10)16(23)12(20)8-11/h7-9,24-25H,2-6H2,1H3,(H,20,23)(H,21,22)
InChIKeyYRPWKVICIHGAQD-UHFFFAOYSA-N
XLogP2.13
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-butylpropenoic acid
CID 25235421
CU-Cpt22
CID 71503400
Methyl 2,3,4-triacetyloxy-5-hydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 11988956
2-Hydroxymethyl-3-(5-carboethoxypentyloxy)-6-(trimethylacetoxymethyl)-4-pyrone
CID 23344856
methyl 6-[6-(hydroxymethyl)-2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
CID 23344860
ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
CID 23344869
2-[(3RS)-3-hydroxy-trans-1-octenyl]-3-(5-carboethoxypentyloxy)-6-(trimethylacetoxymethyl)-4-pyrone
CID 23344871
Octyl 3,4,5-trihydroxy-2-methyl-6-oxobenzo[7]annulene-8-carboxylate
CID 52917784
Methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 52917850
Ethyl 6-[2-(2,2-dimethylpropanoyloxymethyl)-6-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
CID 53834975
Methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
CID 54086731
Ethyl 6-[6-(2,2-dimethylpropanoyloxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
CID 54209960

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid?
The IUPAC name of 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid (CID 58275149) is 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid?
The canonical SMILES for 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid is COC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OCCCCCC(=O)O)cc2c1.
What is the InChIKey of 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid?
The InChIKey is YRPWKVICIHGAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O9/c1-27-19(26)11-7-10-9-13(28-6-4-2-3-5-14(21)22)17(24)18(25)15(10)16(23)12(20)8-11/h7-9,24-25H,2-6H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid?
6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid has a molecular weight of 392.36 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid is sourced from PubChem (CID 58275149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).