2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran

C16H20O3 — CID 18726809

IUPAC2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran
SMILESCc1oc2c(C)c(C)c(C)c(OCC3CO3)c2c1C
InChIInChI=1S/C16H20O3/c1-8-9(2)15(18-7-13-6-17-13)14-11(4)12(5)19-16(14)10(8)3/h13H,6-7H2,1-5H3
InChIKeyPXIAMOVQRNBIRU-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.75
Rot. Bonds3

About 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran

2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran (PubChem CID 18726809) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran.

Molecular Properties

Compound Name2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran
PubChem CID18726809
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran
SMILESCc1oc2c(C)c(C)c(C)c(OCC3CO3)c2c1C
InChIInChI=1S/C16H20O3/c1-8-9(2)15(18-7-13-6-17-13)14-11(4)12(5)19-16(14)10(8)3/h13H,6-7H2,1-5H3
InChIKeyPXIAMOVQRNBIRU-UHFFFAOYSA-N
XLogP3.75
TPSA34.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran?
The IUPAC name of 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran (CID 18726809) is 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran.
What is the SMILES notation for 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran?
The canonical SMILES for 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran is Cc1oc2c(C)c(C)c(C)c(OCC3CO3)c2c1C.
What is the InChIKey of 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran?
The InChIKey is PXIAMOVQRNBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-8-9(2)15(18-7-13-6-17-13)14-11(4)12(5)19-16(14)10(8)3/h13H,6-7H2,1-5H3.
What are the key properties of 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran?
2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran has a molecular weight of 260.33 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7-pentamethyl-4-(oxiran-2-ylmethoxy)-1-benzofuran is sourced from PubChem (CID 18726809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).