4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol

C18H22O7 — CID 139886951

IUPAC4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol
SMILESOC1=CCC(O)(C2OC2COCC2OC2C2(O)C=CC(O)=CC2)C=C1
InChIInChI=1S/C18H22O7/c19-11-1-5-17(21,6-2-11)15-13(24-15)9-23-10-14-16(25-14)18(22)7-3-12(20)4-8-18/h1-5,7,13-16,19-22H,6,8-10H2
InChIKeyLNPFNJMMWIQMJN-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.80
Rot. Bonds6

About 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol

4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol (PubChem CID 139886951) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol
PubChem CID139886951
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol
SMILESOC1=CCC(O)(C2OC2COCC2OC2C2(O)C=CC(O)=CC2)C=C1
InChIInChI=1S/C18H22O7/c19-11-1-5-17(21,6-2-11)15-13(24-15)9-23-10-14-16(25-14)18(22)7-3-12(20)4-8-18/h1-5,7,13-16,19-22H,6,8-10H2
InChIKeyLNPFNJMMWIQMJN-UHFFFAOYSA-N
XLogP0.80
TPSA115.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol with MolForge

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Related Compounds

lithium 1,4-dihydroxycyclohexa-2,4-diene-1-sulfonate
CID 172704496
bis(1,4-dihydroxycyclohexa-2,4-dien-1-yl)methanone
CID 141380895
4-butyl-4-tert-butylcyclohexa-1,5-dien-1-ol
CID 150421507
bis[(1,4-dihydroxycyclohexa-2,4-diene-1-carbonyl)oxy]lead
CID 172556014
4-prop-1-enylcyclohexa-1,5-diene-1,4-diol
CID 66591586
2-(1-bicyclo[2.2.1]heptanyl)-3-[[3-(1-bicyclo[2.2.1]heptanyl)oxiran-2-yl]methoxymethyl]oxirane
CID 139886327
4-[bis(prop-2-enyl)amino]cyclohexa-1,5-diene-1,4-diol
CID 69194228
4-(dibenzylamino)-4-ethoxycyclohexa-1,5-dien-1-ol
CID 69278382
4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde
CID 141495406
2-[(2,2-dimethylcyclopropyl)methoxymethyl]-3-phenyloxirane
CID 20591378
2-[3-[[3-(2-hydroxy-6-methylphenyl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]-3-methylphenol
CID 142691432
2,5-dihydrochromene-4a,7-diol
CID 21416083

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol (CID 139886951) is 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol is OC1=CCC(O)(C2OC2COCC2OC2C2(O)C=CC(O)=CC2)C=C1.
What is the InChIKey of 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol?
The InChIKey is LNPFNJMMWIQMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c19-11-1-5-17(21,6-2-11)15-13(24-15)9-23-10-14-16(25-14)18(22)7-3-12(20)4-8-18/h1-5,7,13-16,19-22H,6,8-10H2.
What are the key properties of 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol?
4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol has a molecular weight of 350.37 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(1,4-dihydroxycyclohexa-2,4-dien-1-yl)oxiran-2-yl]methoxymethyl]oxiran-2-yl]cyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 139886951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).