3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol

C22H34O6 — CID 122698313

IUPAC3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol
SMILESCOC1=CC(O)(C2(O)CC(OC)=CC(C(C)(C)C)=C2O)C(O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H34O6/c1-19(2,3)15-9-13(27-7)11-21(25,17(15)23)22(26)12-14(28-8)10-16(18(22)24)20(4,5)6/h9-11,17,23-26H,12H2,1-8H3
InChIKeyKYYBEHBKMIWTAS-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.12
Rot. Bonds3

About 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol

3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol (PubChem CID 122698313) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol
PubChem CID122698313
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol
SMILESCOC1=CC(O)(C2(O)CC(OC)=CC(C(C)(C)C)=C2O)C(O)C(C(C)(C)C)=C1
InChIInChI=1S/C22H34O6/c1-19(2,3)15-9-13(27-7)11-21(25,17(15)23)22(26)12-14(28-8)10-16(18(22)24)20(4,5)6/h9-11,17,23-26H,12H2,1-8H3
InChIKeyKYYBEHBKMIWTAS-UHFFFAOYSA-N
XLogP3.12
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol?
The IUPAC name of 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol (CID 122698313) is 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol is COC1=CC(O)(C2(O)CC(OC)=CC(C(C)(C)C)=C2O)C(O)C(C(C)(C)C)=C1.
What is the InChIKey of 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol?
The InChIKey is KYYBEHBKMIWTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-19(2,3)15-9-13(27-7)11-21(25,17(15)23)22(26)12-14(28-8)10-16(18(22)24)20(4,5)6/h9-11,17,23-26H,12H2,1-8H3.
What are the key properties of 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol?
3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol has a molecular weight of 394.51 g/mol, XLogP of 3.12, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(5-tert-butyl-1,6-dihydroxy-3-methoxycyclohexa-2,4-dien-1-yl)-5-methoxycyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 122698313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).