1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol

C17H31O5P — CID 57077598

IUPAC1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1P(O)(O)(O)C(O)CCO
InChIInChI=1S/C17H31O5P/c1-16(2,3)12-8-7-9-13(17(4,5)6)15(12)23(20,21,22)14(19)10-11-18/h7-9,14,18-22H,10-11H2,1-6H3
InChIKeyAVASHHZJCDUTJI-UHFFFAOYSA-N
MW346.40 g/mol
LogP1.88
Rot. Bonds4

About 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol

1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol (PubChem CID 57077598) has the molecular formula C17H31O5P and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol
PubChem CID57077598
Molecular FormulaC17H31O5P
Molecular Weight346.40 g/mol
Exact Mass346.19
IUPAC Name1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1P(O)(O)(O)C(O)CCO
InChIInChI=1S/C17H31O5P/c1-16(2,3)12-8-7-9-13(17(4,5)6)15(12)23(20,21,22)14(19)10-11-18/h7-9,14,18-22H,10-11H2,1-6H3
InChIKeyAVASHHZJCDUTJI-UHFFFAOYSA-N
XLogP1.88
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.88
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-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
The IUPAC name of 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol (CID 57077598) is 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol.
What is the SMILES notation for 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
The canonical SMILES for 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol is CC(C)(C)c1cccc(C(C)(C)C)c1P(O)(O)(O)C(O)CCO.
What is the InChIKey of 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
The InChIKey is AVASHHZJCDUTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O5P/c1-16(2,3)12-8-7-9-13(17(4,5)6)15(12)23(20,21,22)14(19)10-11-18/h7-9,14,18-22H,10-11H2,1-6H3.
What are the key properties of 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol has a molecular weight of 346.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-ditert-butylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol is sourced from PubChem (CID 57077598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).