3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one

C7H8O6 — CID 138627280

IUPAC3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C(O)C(O)=C(O)C(O)C1=O
InChIInChI=1S/C7H8O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h3,8-10,12H,1H3
InChIKeyCEDNWAUNHWECPJ-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.33
Rot. Bonds1

About 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one

3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one (PubChem CID 138627280) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one
PubChem CID138627280
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=C(O)C(O)=C(O)C(O)C1=O
InChIInChI=1S/C7H8O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h3,8-10,12H,1H3
InChIKeyCEDNWAUNHWECPJ-UHFFFAOYSA-N
XLogP-0.33
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one (CID 138627280) is 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one is COC1=C(O)C(O)=C(O)C(O)C1=O.
What is the InChIKey of 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is CEDNWAUNHWECPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h3,8-10,12H,1H3.
What are the key properties of 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one?
3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 188.13 g/mol, XLogP of -0.33, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-2-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 138627280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).