1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate

C18H26O5 — CID 147082944

IUPAC1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-16(20)12-15(10-7-11-19)17(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15,19H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyBHGYWZXLTZCWIY-HNNXBMFYSA-N
MW322.40 g/mol
LogP2.85
Rot. Bonds8

About 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate

1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate (PubChem CID 147082944) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
PubChem CID147082944
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](CCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-16(20)12-15(10-7-11-19)17(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15,19H,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyBHGYWZXLTZCWIY-HNNXBMFYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-benzyl 1-O-tert-butyl (2S,3S)-2-(3-hydroxypropyl)-3-methylbutanedioate
CID 121340253
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
1-O-benzyl 4-O-tert-butyl (2S)-2-[(phenylcarbamoylamino)methyl]butanedioate
CID 58301914
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate (CID 147082944) is 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate is CC(C)(C)OC(=O)C[C@H](CCCO)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate?
The InChIKey is BHGYWZXLTZCWIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O5/c1-18(2,3)23-16(20)12-15(10-7-11-19)17(21)22-13-14-8-5-4-6-9-14/h4-6,8-9,15,19H,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate?
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate has a molecular weight of 322.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate is sourced from PubChem (CID 147082944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).