(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate

C27H36O5 — CID 10873887

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@H](C)[C@H](OC(C)=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H36O5/c1-17(23(31-18(2)28)19-13-11-10-12-14-19)25(29)32-24-21(26(3,4)5)15-20(30-9)16-22(24)27(6,7)8/h10-17,23H,1-9H3/t17-,23-/m0/s1
InChIKeyHLKSRJLIABPUMX-SBUREZEXSA-N
MW440.58 g/mol
LogP6.14
Rot. Bonds6

About (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate

(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate (PubChem CID 10873887) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
PubChem CID10873887
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@H](C)[C@H](OC(C)=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C27H36O5/c1-17(23(31-18(2)28)19-13-11-10-12-14-19)25(29)32-24-21(26(3,4)5)15-20(30-9)16-22(24)27(6,7)8/h10-17,23H,1-9H3/t17-,23-/m0/s1
InChIKeyHLKSRJLIABPUMX-SBUREZEXSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
CID 10983310
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
CID 135368910
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
[2-bis(tert-butylamino)phosphanyloxy-1,2-diphenylethyl] acetate
CID 155935855
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
ethyl 3-acetyloxy-3-(3-methoxyphenyl)-2-phenylpropanoate
CID 139713811
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-methyl-2-oxo-6-phenylmethoxyhexanoate
CID 11048948

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate (CID 10873887) is (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate is COc1cc(C(C)(C)C)c(OC(=O)[C@@H](C)[C@H](OC(C)=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate?
The InChIKey is HLKSRJLIABPUMX-SBUREZEXSA-N. The full InChI is InChI=1S/C27H36O5/c1-17(23(31-18(2)28)19-13-11-10-12-14-19)25(29)32-24-21(26(3,4)5)15-20(30-9)16-22(24)27(6,7)8/h10-17,23H,1-9H3/t17-,23-/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate?
(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate has a molecular weight of 440.58 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 10873887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).