(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate

C15H20O4 — CID 57022346

IUPAC(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate
SMILESCC1(OC=O)CCc2cc(O)c(C(C)(C)C)cc2O1
InChIInChI=1S/C15H20O4/c1-14(2,3)11-8-13-10(7-12(11)17)5-6-15(4,19-13)18-9-16/h7-9,17H,5-6H2,1-4H3
InChIKeyMZFKZQDALHCAMR-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.90
Rot. Bonds2

About (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate

(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate (PubChem CID 57022346) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate.

Molecular Properties

Compound Name(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate
PubChem CID57022346
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate
SMILESCC1(OC=O)CCc2cc(O)c(C(C)(C)C)cc2O1
InChIInChI=1S/C15H20O4/c1-14(2,3)11-8-13-10(7-12(11)17)5-6-15(4,19-13)18-9-16/h7-9,17H,5-6H2,1-4H3
InChIKeyMZFKZQDALHCAMR-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate?
The IUPAC name of (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate (CID 57022346) is (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate.
What is the SMILES notation for (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate?
The canonical SMILES for (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate is CC1(OC=O)CCc2cc(O)c(C(C)(C)C)cc2O1.
What is the InChIKey of (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate?
The InChIKey is MZFKZQDALHCAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2,3)11-8-13-10(7-12(11)17)5-6-15(4,19-13)18-9-16/h7-9,17H,5-6H2,1-4H3.
What are the key properties of (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate?
(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate has a molecular weight of 264.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl) formate is sourced from PubChem (CID 57022346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).