1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol

C12H14O6 — CID 141318348

IUPAC1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=CC1(O)OOC1(O)C=CC=CC1O
InChIInChI=1S/C12H14O6/c13-9-5-1-3-7-11(9,15)17-18-12(16)8-4-2-6-10(12)14/h1-10,13-16H
InChIKeyLHWLWEGGCVUNAZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.71
Rot. Bonds3

About 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol

1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol (PubChem CID 141318348) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol
PubChem CID141318348
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol
SMILESOC1C=CC=CC1(O)OOC1(O)C=CC=CC1O
InChIInChI=1S/C12H14O6/c13-9-5-1-3-7-11(9,15)17-18-12(16)8-4-2-6-10(12)14/h1-10,13-16H
InChIKeyLHWLWEGGCVUNAZ-UHFFFAOYSA-N
XLogP-0.71
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol (CID 141318348) is 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol is OC1C=CC=CC1(O)OOC1(O)C=CC=CC1O.
What is the InChIKey of 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol?
The InChIKey is LHWLWEGGCVUNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-9-5-1-3-7-11(9,15)17-18-12(16)8-4-2-6-10(12)14/h1-10,13-16H.
What are the key properties of 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol?
1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol has a molecular weight of 254.24 g/mol, XLogP of -0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dihydroxycyclohexa-2,4-dien-1-yl)peroxycyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 141318348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).