1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol

C27H51O5P — CID 57125944

IUPAC1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol
SMILESCCCCC(C)(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)P(O)(O)(O)C(O)CCO
InChIInChI=1S/C27H51O5P/c1-12-13-15-27(11,33(30,31,32)22(29)14-16-28)23-20(25(5,6)7)17-19(24(2,3)4)18-21(23)26(8,9)10/h17-18,22,28-32H,12-16H2,1-11H3
InChIKeyZZSDKUNLIDXTQC-UHFFFAOYSA-N
MW486.67 g/mol
LogP5.96
Rot. Bonds8

About 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol

1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol (PubChem CID 57125944) has the molecular formula C27H51O5P and a molecular weight of 486.67 g/mol. Its IUPAC name is 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol
PubChem CID57125944
Molecular FormulaC27H51O5P
Molecular Weight486.67 g/mol
Exact Mass486.35
IUPAC Name1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol
SMILESCCCCC(C)(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)P(O)(O)(O)C(O)CCO
InChIInChI=1S/C27H51O5P/c1-12-13-15-27(11,33(30,31,32)22(29)14-16-28)23-20(25(5,6)7)17-19(24(2,3)4)18-21(23)26(8,9)10/h17-18,22,28-32H,12-16H2,1-11H3
InChIKeyZZSDKUNLIDXTQC-UHFFFAOYSA-N
XLogP5.96
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 55.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol?
The IUPAC name of 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol (CID 57125944) is 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol.
What is the SMILES notation for 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol?
The canonical SMILES for 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol is CCCCC(C)(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)P(O)(O)(O)C(O)CCO.
What is the InChIKey of 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol?
The InChIKey is ZZSDKUNLIDXTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51O5P/c1-12-13-15-27(11,33(30,31,32)22(29)14-16-28)23-20(25(5,6)7)17-19(24(2,3)4)18-21(23)26(8,9)10/h17-18,22,28-32H,12-16H2,1-11H3.
What are the key properties of 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol?
1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol has a molecular weight of 486.67 g/mol, XLogP of 5.96, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[trihydroxy-[2-(2,4,6-tritert-butylphenyl)hexan-2-yl]-λ5-phosphanyl]propane-1,3-diol is sourced from PubChem (CID 57125944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).