4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol

C22H23NO5 — CID 135936890

IUPAC4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol
SMILESCc1c(C)c2c(c(-c3cc(-c4ccc(O)c(O)c4)no3)c1O)CCC(C)(C)O2
InChIInChI=1S/C22H23NO5/c1-11-12(2)21-14(7-8-22(3,4)27-21)19(20(11)26)18-10-15(23-28-18)13-5-6-16(24)17(25)9-13/h5-6,9-10,24-26H,7-8H2,1-4H3
InChIKeyDLIZAVGZAGPHMS-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.85
Rot. Bonds2

About 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol

4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol (PubChem CID 135936890) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol
PubChem CID135936890
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol
SMILESCc1c(C)c2c(c(-c3cc(-c4ccc(O)c(O)c4)no3)c1O)CCC(C)(C)O2
InChIInChI=1S/C22H23NO5/c1-11-12(2)21-14(7-8-22(3,4)27-21)19(20(11)26)18-10-15(23-28-18)13-5-6-16(24)17(25)9-13/h5-6,9-10,24-26H,7-8H2,1-4H3
InChIKeyDLIZAVGZAGPHMS-UHFFFAOYSA-N
XLogP4.85
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.85
H-Bond Donors ≤ 53
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 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol (CID 135936890) is 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol is Cc1c(C)c2c(c(-c3cc(-c4ccc(O)c(O)c4)no3)c1O)CCC(C)(C)O2.
What is the InChIKey of 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol?
The InChIKey is DLIZAVGZAGPHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-11-12(2)21-14(7-8-22(3,4)27-21)19(20(11)26)18-10-15(23-28-18)13-5-6-16(24)17(25)9-13/h5-6,9-10,24-26H,7-8H2,1-4H3.
What are the key properties of 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol?
4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol has a molecular weight of 381.43 g/mol, XLogP of 4.85, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-hydroxy-2,2,7,8-tetramethyl-3,4-dihydrochromen-5-yl)-1,2-oxazol-3-yl]benzene-1,2-diol is sourced from PubChem (CID 135936890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).