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

C28H38O5 — CID 10983310

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)C(C)(C)[C@@H](OC(C)=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H38O5/c1-18(29)32-24(19-14-12-11-13-15-19)28(8,9)25(30)33-23-21(26(2,3)4)16-20(31-10)17-22(23)27(5,6)7/h11-17,24H,1-10H3/t24-/m0/s1
InChIKeyVFIPJWXGWDQTFG-DEOSSOPVSA-N
MW454.61 g/mol
LogP6.53
Rot. Bonds6

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

(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate (PubChem CID 10983310) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
PubChem CID10983310
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)C(C)(C)[C@@H](OC(C)=O)c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C28H38O5/c1-18(29)32-24(19-14-12-11-13-15-19)28(8,9)25(30)33-23-21(26(2,3)4)16-20(31-10)17-22(23)27(5,6)7/h11-17,24H,1-10H3/t24-/m0/s1
InChIKeyVFIPJWXGWDQTFG-DEOSSOPVSA-N
XLogP6.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.53
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) (2S,3S)-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 10873887
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(2,6-ditert-butyl-4-methoxyphenyl) 4-(N-phenylanilino)benzoate
CID 10864108
methyl (2R,3S)-2-acetamido-3-acetyloxy-2-methyl-3-phenylpropanoate
CID 40521530
(2,6-ditert-butyl-4-methoxyphenyl) naphthalene-1-carboxylate
CID 11014638
(2-tert-butyl-4-methoxyphenyl) 2-phenylpropanoate
CID 135368910
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
bis(2,2-dimethyl-1-phenylpropyl) carbonate
CID 139502993
(2,6-ditert-butyl-4-methoxyphenyl) (1S,2R)-2-phenyl-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 10528362
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(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) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate (CID 10983310) is (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate is COc1cc(C(C)(C)C)c(OC(=O)C(C)(C)[C@@H](OC(C)=O)c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is VFIPJWXGWDQTFG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38O5/c1-18(29)32-24(19-14-12-11-13-15-19)28(8,9)25(30)33-23-21(26(2,3)4)16-20(31-10)17-22(23)27(5,6)7/h11-17,24H,1-10H3/t24-/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate?
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 454.61 g/mol, XLogP of 6.53, 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) (3S)-3-acetyloxy-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 10983310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).