1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol

C18H33O5P — CID 57099868

IUPAC1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol
SMILESCc1cc(C(C)(C)C)c(P(O)(O)(O)C(O)CCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H33O5P/c1-12-10-13(17(2,3)4)16(14(11-12)18(5,6)7)24(21,22,23)15(20)8-9-19/h10-11,15,19-23H,8-9H2,1-7H3
InChIKeyBYDFSXLQRLLAIV-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.19
Rot. Bonds4

About 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol

1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol (PubChem CID 57099868) has the molecular formula C18H33O5P and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol
PubChem CID57099868
Molecular FormulaC18H33O5P
Molecular Weight360.43 g/mol
Exact Mass360.21
IUPAC Name1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol
SMILESCc1cc(C(C)(C)C)c(P(O)(O)(O)C(O)CCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H33O5P/c1-12-10-13(17(2,3)4)16(14(11-12)18(5,6)7)24(21,22,23)15(20)8-9-19/h10-11,15,19-23H,8-9H2,1-7H3
InChIKeyBYDFSXLQRLLAIV-UHFFFAOYSA-N
XLogP2.19
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.19
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-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
The IUPAC name of 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol (CID 57099868) is 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol.
What is the SMILES notation for 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
The canonical SMILES for 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol is Cc1cc(C(C)(C)C)c(P(O)(O)(O)C(O)CCO)c(C(C)(C)C)c1.
What is the InChIKey of 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
The InChIKey is BYDFSXLQRLLAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33O5P/c1-12-10-13(17(2,3)4)16(14(11-12)18(5,6)7)24(21,22,23)15(20)8-9-19/h10-11,15,19-23H,8-9H2,1-7H3.
What are the key properties of 1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol?
1-[(2,6-ditert-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol has a molecular weight of 360.43 g/mol, XLogP of 2.19, 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-butyl-4-methylphenyl)-trihydroxy-λ5-phosphanyl]propane-1,3-diol is sourced from PubChem (CID 57099868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).