3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

C8H10O6 — CID 162513630

IUPAC3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(O)C(O)=CC(C(=O)O)=CC1O
InChIInChI=1S/C8H10O6/c1-14-8(13)5(9)2-4(7(11)12)3-6(8)10/h2-3,5,9-10,13H,1H3,(H,11,12)
InChIKeyHKJDFWCBAWZFCB-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.85
Rot. Bonds2

About 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid

3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 162513630) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID162513630
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1(O)C(O)=CC(C(=O)O)=CC1O
InChIInChI=1S/C8H10O6/c1-14-8(13)5(9)2-4(7(11)12)3-6(8)10/h2-3,5,9-10,13H,1H3,(H,11,12)
InChIKeyHKJDFWCBAWZFCB-UHFFFAOYSA-N
XLogP-0.85
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid (CID 162513630) is 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is COC1(O)C(O)=CC(C(=O)O)=CC1O.
What is the InChIKey of 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HKJDFWCBAWZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-14-8(13)5(9)2-4(7(11)12)3-6(8)10/h2-3,5,9-10,13H,1H3,(H,11,12).
What are the key properties of 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid?
3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 202.16 g/mol, XLogP of -0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-4-methoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 162513630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).