[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate

C27H39NO5 — CID 142887381

IUPAC[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCCCCCOCC(C)(C)c2ccccc2)cc1CO
InChIInChI=1S/C27H39NO5/c1-21(30)33-26-14-13-22(17-23(26)19-29)25(31)18-28-15-9-4-5-10-16-32-20-27(2,3)24-11-7-6-8-12-24/h6-8,11-14,17,25,28-29,31H,4-5,9-10,15-16,18-20H2,1-3H3/t25-/m0/s1
InChIKeyQIPHJGPZONNKFH-VWLOTQADSA-N
MW457.61 g/mol
LogP4.28
Rot. Bonds15

About [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate

[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate (PubChem CID 142887381) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
PubChem CID142887381
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](O)CNCCCCCCOCC(C)(C)c2ccccc2)cc1CO
InChIInChI=1S/C27H39NO5/c1-21(30)33-26-14-13-22(17-23(26)19-29)25(31)18-28-15-9-4-5-10-16-32-20-27(2,3)24-11-7-6-8-12-24/h6-8,11-14,17,25,28-29,31H,4-5,9-10,15-16,18-20H2,1-3H3/t25-/m0/s1
InChIKeyQIPHJGPZONNKFH-VWLOTQADSA-N
XLogP4.28
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate?
The IUPAC name of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate (CID 142887381) is [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate is CC(=O)Oc1ccc([C@@H](O)CNCCCCCCOCC(C)(C)c2ccccc2)cc1CO.
What is the InChIKey of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate?
The InChIKey is QIPHJGPZONNKFH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H39NO5/c1-21(30)33-26-14-13-22(17-23(26)19-29)25(31)18-28-15-9-4-5-10-16-32-20-27(2,3)24-11-7-6-8-12-24/h6-8,11-14,17,25,28-29,31H,4-5,9-10,15-16,18-20H2,1-3H3/t25-/m0/s1.
What are the key properties of [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate?
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate has a molecular weight of 457.61 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate is sourced from PubChem (CID 142887381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).