tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate

C17H26O5 — CID 10870620

IUPACtert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
SMILESCC(C)(C)OC(=O)C[C@H](CO)COCOCc1ccccc1
InChIInChI=1S/C17H26O5/c1-17(2,3)22-16(19)9-15(10-18)12-21-13-20-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/t15-/m1/s1
InChIKeyRQEJCNNZJIQDAU-OAHLLOKOSA-N
MW310.39 g/mol
LogP2.52
Rot. Bonds9

About tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate

tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate (PubChem CID 10870620) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
PubChem CID10870620
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Nametert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
SMILESCC(C)(C)OC(=O)C[C@H](CO)COCOCc1ccccc1
InChIInChI=1S/C17H26O5/c1-17(2,3)22-16(19)9-15(10-18)12-21-13-20-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/t15-/m1/s1
InChIKeyRQEJCNNZJIQDAU-OAHLLOKOSA-N
XLogP2.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
tert-butyl (3R,5S,7S,8S)-3,5,7-trimethyl-8-phenyl-8-(phenylmethoxymethoxy)octanoate
CID 101419799
1-O-benzyl 4-O-tert-butyl (2S)-2-(3-hydroxypropyl)butanedioate
CID 147082944
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
CID 102457430
tert-butyl 3-[3,6-dioxo-2-(phenylmethoxymethyl)cyclohexa-1,4-dien-1-yl]-3-hydroxypropanoate
CID 11773156
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate?
The IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate (CID 10870620) is tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate?
The canonical SMILES for tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate is CC(C)(C)OC(=O)C[C@H](CO)COCOCc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate?
The InChIKey is RQEJCNNZJIQDAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26O5/c1-17(2,3)22-16(19)9-15(10-18)12-21-13-20-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate?
tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate has a molecular weight of 310.39 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate is sourced from PubChem (CID 10870620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).