2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol

C12H16O3 — CID 45093087

IUPAC2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol
SMILESCC1CC(C)(C)Oc2cc(O)c(O)cc21
InChIInChI=1S/C12H16O3/c1-7-6-12(2,3)15-11-5-10(14)9(13)4-8(7)11/h4-5,7,13-14H,6H2,1-3H3
InChIKeyOSNZWOYPXIMCTE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.76
Rot. Bonds

About 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol

2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol (PubChem CID 45093087) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol.

Molecular Properties

Compound Name2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol
PubChem CID45093087
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol
SMILESCC1CC(C)(C)Oc2cc(O)c(O)cc21
InChIInChI=1S/C12H16O3/c1-7-6-12(2,3)15-11-5-10(14)9(13)4-8(7)11/h4-5,7,13-14H,6H2,1-3H3
InChIKeyOSNZWOYPXIMCTE-UHFFFAOYSA-N
XLogP2.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.76
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-trimethyl-3,4-dihydrochromene-6,7-diol?
The IUPAC name of 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol (CID 45093087) is 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol.
What is the SMILES notation for 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol?
The canonical SMILES for 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol is CC1CC(C)(C)Oc2cc(O)c(O)cc21.
What is the InChIKey of 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol?
The InChIKey is OSNZWOYPXIMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-6-12(2,3)15-11-5-10(14)9(13)4-8(7)11/h4-5,7,13-14H,6H2,1-3H3.
What are the key properties of 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol?
2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol has a molecular weight of 208.26 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3,4-dihydrochromene-6,7-diol is sourced from PubChem (CID 45093087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).