4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate

C22H34O6 — CID 161200562

IUPAC4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
SMILESCOc1ccc(O[C@@H](C)[C@H](OC(=O)[C@H](C)CC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C22H34O6/c1-14(2)20(16(4)26-18-11-9-17(25-8)10-12-18)27-21(24)15(3)13-19(23)28-22(5,6)7/h9-12,14-16,20H,13H2,1-8H3/t15-,16+,20-/m1/s1
InChIKeyUUXQDMJOCSASRU-GQIGUUNPSA-N
MW394.51 g/mol
LogP4.40
Rot. Bonds9

About 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate (PubChem CID 161200562) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
PubChem CID161200562
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
SMILESCOc1ccc(O[C@@H](C)[C@H](OC(=O)[C@H](C)CC(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C22H34O6/c1-14(2)20(16(4)26-18-11-9-17(25-8)10-12-18)27-21(24)15(3)13-19(23)28-22(5,6)7/h9-12,14-16,20H,13H2,1-8H3/t15-,16+,20-/m1/s1
InChIKeyUUXQDMJOCSASRU-GQIGUUNPSA-N
XLogP4.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
[2-(4-methoxyphenoxy)-4-methylpentan-3-yl] propanoate
CID 145115575
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
4-O-tert-butyl 1-O-[(2S,3R)-3-(4-chloro-3-methoxyphenoxy)-4,4-dimethylpentan-2-yl] (2R)-2-methylbutanedioate
CID 158845770
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
CID 159281256
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
4-O-tert-butyl 1-O-[(2S,3S)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
4-O-tert-butyl 1-O-[(1R,2S)-1-cyclohexyl-1-phenoxypropan-2-yl] (2R)-2-methylbutanedioate
CID 157118518
4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 157361232

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate (CID 161200562) is 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate is COc1ccc(O[C@@H](C)[C@H](OC(=O)[C@H](C)CC(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate?
The InChIKey is UUXQDMJOCSASRU-GQIGUUNPSA-N. The full InChI is InChI=1S/C22H34O6/c1-14(2)20(16(4)26-18-11-9-17(25-8)10-12-18)27-21(24)15(3)13-19(23)28-22(5,6)7/h9-12,14-16,20H,13H2,1-8H3/t15-,16+,20-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate has a molecular weight of 394.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 161200562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).