2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol

C14H20O3 — CID 23379904

IUPAC2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol
SMILESCc1cc2c(c(O)c1O)OC(C)(C)CC2(C)C
InChIInChI=1S/C14H20O3/c1-8-6-9-12(11(16)10(8)15)17-14(4,5)7-13(9,2)3/h6,15-16H,7H2,1-5H3
InChIKeyYJNCQQQUZVQEBT-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.24
Rot. Bonds

About 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol

2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol (PubChem CID 23379904) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol.

Molecular Properties

Compound Name2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol
PubChem CID23379904
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol
SMILESCc1cc2c(c(O)c1O)OC(C)(C)CC2(C)C
InChIInChI=1S/C14H20O3/c1-8-6-9-12(11(16)10(8)15)17-14(4,5)7-13(9,2)3/h6,15-16H,7H2,1-5H3
InChIKeyYJNCQQQUZVQEBT-UHFFFAOYSA-N
XLogP3.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol?
The IUPAC name of 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol (CID 23379904) is 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol.
What is the SMILES notation for 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol?
The canonical SMILES for 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol is Cc1cc2c(c(O)c1O)OC(C)(C)CC2(C)C.
What is the InChIKey of 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol?
The InChIKey is YJNCQQQUZVQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8-6-9-12(11(16)10(8)15)17-14(4,5)7-13(9,2)3/h6,15-16H,7H2,1-5H3.
What are the key properties of 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol?
2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol has a molecular weight of 236.31 g/mol, XLogP of 3.24, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6-pentamethyl-3H-chromene-7,8-diol is sourced from PubChem (CID 23379904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).