tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate

C34H46O5Si — CID 100990271

IUPACtert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)[C@@H](COCOCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46O5Si/c1-27(32(35)39-33(2,3)4)29(24-37-26-36-23-28-17-11-8-12-18-28)25-38-40(34(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,27,29H,23-26H2,1-7H3/t27-,29+/m1/s1
InChIKeyYDEGXYKFAYUWJM-PXJZQJOASA-N
MW562.82 g/mol
LogP6.35
Rot. Bonds13

About tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate

tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate (PubChem CID 100990271) has the molecular formula C34H46O5Si and a molecular weight of 562.82 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
PubChem CID100990271
Molecular FormulaC34H46O5Si
Molecular Weight562.82 g/mol
Exact Mass562.31
IUPAC Nametert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)[C@@H](COCOCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46O5Si/c1-27(32(35)39-33(2,3)4)29(24-37-26-36-23-28-17-11-8-12-18-28)25-38-40(34(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,27,29H,23-26H2,1-7H3/t27-,29+/m1/s1
InChIKeyYDEGXYKFAYUWJM-PXJZQJOASA-N
XLogP6.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
CID 100990270
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate
CID 140825986
methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11082622
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868
(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)butan-2-ol
CID 10789555
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214
(Z,2R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2-(phenylmethoxymethoxy)oct-4-enoic acid
CID 11038911
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate?
The IUPAC name of tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate (CID 100990271) is tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate is C[C@@H](C(=O)OC(C)(C)C)[C@@H](COCOCc1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate?
The InChIKey is YDEGXYKFAYUWJM-PXJZQJOASA-N. The full InChI is InChI=1S/C34H46O5Si/c1-27(32(35)39-33(2,3)4)29(24-37-26-36-23-28-17-11-8-12-18-28)25-38-40(34(5,6)7,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h8-22,27,29H,23-26H2,1-7H3/t27-,29+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate?
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate has a molecular weight of 562.82 g/mol, XLogP of 6.35, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate is sourced from PubChem (CID 100990271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).