5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid

C35H62O7 — CID 87860478

IUPAC5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
SMILESCCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCCCCC)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C35H62O7/c1-5-9-13-17-18-19-20-24-26-40-32-30(36)29(35(37)38)31(39-25-21-14-10-6-2)33(41-27-22-15-11-7-3)34(32)42-28-23-16-12-8-4/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyVJRATRLSRHRJNL-UHFFFAOYSA-N
MW594.87 g/mol
LogP10.49
Rot. Bonds29

About 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid

5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid (PubChem CID 87860478) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid.

Molecular Properties

Compound Name5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
PubChem CID87860478
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
SMILESCCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCCCCC)c(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C35H62O7/c1-5-9-13-17-18-19-20-24-26-40-32-30(36)29(35(37)38)31(39-25-21-14-10-6-2)33(41-27-22-15-11-7-3)34(32)42-28-23-16-12-8-4/h36H,5-28H2,1-4H3,(H,37,38)
InChIKeyVJRATRLSRHRJNL-UHFFFAOYSA-N
XLogP10.49
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2,3,4,5-tetraethoxy-6-hydroxybenzoic acid
CID 87861005

Frequently Asked Questions

What is the IUPAC name of 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
The IUPAC name of 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid (CID 87860478) is 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid.
What is the SMILES notation for 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
The canonical SMILES for 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid is CCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCCCCC)c(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
The InChIKey is VJRATRLSRHRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O7/c1-5-9-13-17-18-19-20-24-26-40-32-30(36)29(35(37)38)31(39-25-21-14-10-6-2)33(41-27-22-15-11-7-3)34(32)42-28-23-16-12-8-4/h36H,5-28H2,1-4H3,(H,37,38).
What are the key properties of 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid?
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid has a molecular weight of 594.87 g/mol, XLogP of 10.49, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid is sourced from PubChem (CID 87860478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).