tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate

C30H46O5Si — CID 10994868

IUPACtert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
SMILESC[C@@H]([C@@H](O)[C@@H](C)C(=O)OC(C)(C)C)[C@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H46O5Si/c1-21(26(31)22(2)27(32)23(3)28(33)35-29(4,5)6)20-34-36(30(7,8)9,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,21-23,26-27,31-32H,20H2,1-9H3/t21-,22-,23-,26-,27-/m1/s1
InChIKeyXPRMNDYYLPDHQM-YHZSJYEESA-N
MW514.78 g/mol
LogP4.53
Rot. Bonds10

About tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate

tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate (PubChem CID 10994868) has the molecular formula C30H46O5Si and a molecular weight of 514.78 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
PubChem CID10994868
Molecular FormulaC30H46O5Si
Molecular Weight514.78 g/mol
Exact Mass514.31
IUPAC Nametert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
SMILESC[C@@H]([C@@H](O)[C@@H](C)C(=O)OC(C)(C)C)[C@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H46O5Si/c1-21(26(31)22(2)27(32)23(3)28(33)35-29(4,5)6)20-34-36(30(7,8)9,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,21-23,26-27,31-32H,20H2,1-9H3/t21-,22-,23-,26-,27-/m1/s1
InChIKeyXPRMNDYYLPDHQM-YHZSJYEESA-N
XLogP4.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.78
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
tert-butyl N-[(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxohexan-2-yl]carbamate
CID 102155717
(2R,3S,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-7-ene-3,5-diol
CID 11133705
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268
(4R)-4-benzyl-3-[(2R,3R,4S,5S,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoyl]-1,3-oxazolidin-2-one
CID 102325351
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
(E,1R,4R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-1-phenylhept-2-ene-1,5-diol
CID 71490044
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
methyl (2S,4R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethylheptanoate
CID 102512037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate?
The IUPAC name of tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate (CID 10994868) is tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate?
The canonical SMILES for tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate is C[C@@H]([C@@H](O)[C@@H](C)C(=O)OC(C)(C)C)[C@H](O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate?
The InChIKey is XPRMNDYYLPDHQM-YHZSJYEESA-N. The full InChI is InChI=1S/C30H46O5Si/c1-21(26(31)22(2)27(32)23(3)28(33)35-29(4,5)6)20-34-36(30(7,8)9,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,21-23,26-27,31-32H,20H2,1-9H3/t21-,22-,23-,26-,27-/m1/s1.
What are the key properties of tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate?
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate has a molecular weight of 514.78 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate is sourced from PubChem (CID 10994868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).