5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol

C21H26O6 — CID 88560180

IUPAC5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol
SMILESCCC1c2cc(C(C)(C)C)c(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
InChIInChI=1S/C21H26O6/c1-5-11-12-8-13(21(2,3)4)14(22)9-17(12)27-20(18(11)25)10-6-15(23)19(26)16(24)7-10/h6-9,11,18,20,22-26H,5H2,1-4H3
InChIKeyCIGPZGWJTFWAQG-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.79
Rot. Bonds2

About 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol

5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol (PubChem CID 88560180) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol.

Molecular Properties

Compound Name5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol
PubChem CID88560180
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol
SMILESCCC1c2cc(C(C)(C)C)c(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O
InChIInChI=1S/C21H26O6/c1-5-11-12-8-13(21(2,3)4)14(22)9-17(12)27-20(18(11)25)10-6-15(23)19(26)16(24)7-10/h6-9,11,18,20,22-26H,5H2,1-4H3
InChIKeyCIGPZGWJTFWAQG-UHFFFAOYSA-N
XLogP3.79
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol?
The IUPAC name of 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol (CID 88560180) is 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol.
What is the SMILES notation for 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol?
The canonical SMILES for 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol is CCC1c2cc(C(C)(C)C)c(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O.
What is the InChIKey of 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol?
The InChIKey is CIGPZGWJTFWAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-5-11-12-8-13(21(2,3)4)14(22)9-17(12)27-20(18(11)25)10-6-15(23)19(26)16(24)7-10/h6-9,11,18,20,22-26H,5H2,1-4H3.
What are the key properties of 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol?
5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol has a molecular weight of 374.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butyl-4-ethyl-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2,3-triol is sourced from PubChem (CID 88560180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).