tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate

C25H43O7P — CID 168825983

IUPACtert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1C(C)(C)CCO
InChIInChI=1S/C25H43O7P/c1-17-15-18(21(27)29-22(2,3)4)16-19(20(17)25(11,12)13-14-26)30-33(28,31-23(5,6)7)32-24(8,9)10/h15-16,26H,13-14H2,1-12H3
InChIKeyRGUQISRWOSJXMN-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.73
Rot. Bonds8

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate (PubChem CID 168825983) has the molecular formula C25H43O7P and a molecular weight of 486.59 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate
PubChem CID168825983
Molecular FormulaC25H43O7P
Molecular Weight486.59 g/mol
Exact Mass486.27
IUPAC Nametert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1C(C)(C)CCO
InChIInChI=1S/C25H43O7P/c1-17-15-18(21(27)29-22(2,3)4)16-19(20(17)25(11,12)13-14-26)30-33(28,31-23(5,6)7)32-24(8,9)10/h15-16,26H,13-14H2,1-12H3
InChIKeyRGUQISRWOSJXMN-UHFFFAOYSA-N
XLogP6.73
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate?
The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate (CID 168825983) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate.
What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate?
The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate is Cc1cc(C(=O)OC(C)(C)C)cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1C(C)(C)CCO.
What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate?
The InChIKey is RGUQISRWOSJXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43O7P/c1-17-15-18(21(27)29-22(2,3)4)16-19(20(17)25(11,12)13-14-26)30-33(28,31-23(5,6)7)32-24(8,9)10/h15-16,26H,13-14H2,1-12H3.
What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate?
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate has a molecular weight of 486.59 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-4-(4-hydroxy-2-methylbutan-2-yl)-5-methylbenzoate is sourced from PubChem (CID 168825983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).