5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran

C17H29O4P — CID 134975126

IUPAC5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran
SMILESCCOP(=O)(Cc1cc2c(o1)CCC(C(C)(C)C)C2)OCC
InChIInChI=1S/C17H29O4P/c1-6-19-22(18,20-7-2)12-15-11-13-10-14(17(3,4)5)8-9-16(13)21-15/h11,14H,6-10,12H2,1-5H3
InChIKeyKRESDQKNUWFBIN-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.20
Rot. Bonds6

About 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran

5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran (PubChem CID 134975126) has the molecular formula C17H29O4P and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran
PubChem CID134975126
Molecular FormulaC17H29O4P
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran
SMILESCCOP(=O)(Cc1cc2c(o1)CCC(C(C)(C)C)C2)OCC
InChIInChI=1S/C17H29O4P/c1-6-19-22(18,20-7-2)12-15-11-13-10-14(17(3,4)5)8-9-16(13)21-15/h11,14H,6-10,12H2,1-5H3
InChIKeyKRESDQKNUWFBIN-UHFFFAOYSA-N
XLogP5.20
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran?
The IUPAC name of 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran (CID 134975126) is 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran.
What is the SMILES notation for 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran?
The canonical SMILES for 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran is CCOP(=O)(Cc1cc2c(o1)CCC(C(C)(C)C)C2)OCC.
What is the InChIKey of 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran?
The InChIKey is KRESDQKNUWFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O4P/c1-6-19-22(18,20-7-2)12-15-11-13-10-14(17(3,4)5)8-9-16(13)21-15/h11,14H,6-10,12H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran?
5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 328.39 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(diethoxyphosphorylmethyl)-4,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 134975126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).