4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate

C21H32O5 — CID 159281256

IUPAC4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
SMILESCCC[C@@H](OC(=O)[C@H](C)CC(=O)OC(C)(C)C)C(C)Oc1ccccc1
InChIInChI=1S/C21H32O5/c1-7-11-18(16(3)24-17-12-9-8-10-13-17)25-20(23)15(2)14-19(22)26-21(4,5)6/h8-10,12-13,15-16,18H,7,11,14H2,1-6H3/t15-,16?,18-/m1/s1
InChIKeyKYYFTULEWNOPBU-IFJNFQAOSA-N
MW364.48 g/mol
LogP4.53
Rot. Bonds9

About 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate (PubChem CID 159281256) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
PubChem CID159281256
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate
SMILESCCC[C@@H](OC(=O)[C@H](C)CC(=O)OC(C)(C)C)C(C)Oc1ccccc1
InChIInChI=1S/C21H32O5/c1-7-11-18(16(3)24-17-12-9-8-10-13-17)25-20(23)15(2)14-19(22)26-21(4,5)6/h8-10,12-13,15-16,18H,7,11,14H2,1-6H3/t15-,16?,18-/m1/s1
InChIKeyKYYFTULEWNOPBU-IFJNFQAOSA-N
XLogP4.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate with MolForge

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-2-phenoxypentan-3-yl] (2R)-2-methylbutanedioate
CID 162021505
4-O-tert-butyl 1-O-[(1R,2S)-2-phenoxy-1-phenylpropyl] (2R)-2-methylbutanedioate
CID 160771579
[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
[(2S,3R)-2-phenoxyhexan-3-yl] (2S)-2-aminopropanoate
CID 121462537
4-O-tert-butyl 1-O-[(1S,2S)-1-phenoxy-1-thiophen-2-ylpropan-2-yl] (2R)-2-methylbutanedioate
CID 158065341
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
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)-4-methyl-3-phenylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161172389
4-O-tert-butyl 1-O-[(2S,3R)-2-(4-methoxyphenoxy)-4-methylpentan-3-yl] (2R)-2-methylbutanedioate
CID 161200562
4-O-tert-butyl 1-O-[(2S,3S)-3-(3-chlorophenoxy)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161303169

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate (CID 159281256) is 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate is CCC[C@@H](OC(=O)[C@H](C)CC(=O)OC(C)(C)C)C(C)Oc1ccccc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate?
The InChIKey is KYYFTULEWNOPBU-IFJNFQAOSA-N. The full InChI is InChI=1S/C21H32O5/c1-7-11-18(16(3)24-17-12-9-8-10-13-17)25-20(23)15(2)14-19(22)26-21(4,5)6/h8-10,12-13,15-16,18H,7,11,14H2,1-6H3/t15-,16?,18-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate has a molecular weight of 364.48 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(3R)-2-phenoxyhexan-3-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 159281256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).