3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one

C6H6O5 — CID 141100331

IUPAC3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C(O)=C(O)C1O
InChIInChI=1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,4,8-11H
InChIKeyPGPVMUPEKNJFGT-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.30
Rot. Bonds

About 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one

3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one (PubChem CID 141100331) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one
PubChem CID141100331
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one
SMILESO=C1C=C(O)C(O)=C(O)C1O
InChIInChI=1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,4,8-11H
InChIKeyPGPVMUPEKNJFGT-UHFFFAOYSA-N
XLogP-0.30
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one (CID 141100331) is 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one is O=C1C=C(O)C(O)=C(O)C1O.
What is the InChIKey of 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one?
The InChIKey is PGPVMUPEKNJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1,4,8-11H.
What are the key properties of 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one?
3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one has a molecular weight of 158.11 g/mol, XLogP of -0.30, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141100331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).