(1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol

C29H46O5Si2 — CID 10369738

IUPAC(1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O)[C@](C)(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@H]1CO1
InChIInChI=1S/C29H46O5Si2/c1-27(2,3)35(8,9)33-21-25(30)29(7,26(31)24-20-32-24)34-36(28(4,5)6,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-26,30-31H,20-21H2,1-9H3/t24-,25-,26+,29+/m1/s1
InChIKeyNTRKGVTYEYPYCN-JMDODURXSA-N
MW530.85 g/mol
LogP4.46
Rot. Bonds10

About (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol

(1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol (PubChem CID 10369738) has the molecular formula C29H46O5Si2 and a molecular weight of 530.85 g/mol. Its IUPAC name is (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol
PubChem CID10369738
Molecular FormulaC29H46O5Si2
Molecular Weight530.85 g/mol
Exact Mass530.29
IUPAC Name(1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O)[C@](C)(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@H]1CO1
InChIInChI=1S/C29H46O5Si2/c1-27(2,3)35(8,9)33-21-25(30)29(7,26(31)24-20-32-24)34-36(28(4,5)6,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-26,30-31H,20-21H2,1-9H3/t24-,25-,26+,29+/m1/s1
InChIKeyNTRKGVTYEYPYCN-JMDODURXSA-N
XLogP4.46
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.85
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-4-[(2R)-oxiran-2-yl]butan-2-yl] acetate
CID 10008269
(3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101438231
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxan-2-yl]ethanol
CID 15318695
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
(Z,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2,5-dimethylhex-4-en-3-ol
CID 11598732
(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propan-1-ol
CID 122220290
(1R)-1-[(2S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]ethane-1,2-diol
CID 11452775
6-[1-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-3-ol
CID 140747666
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dioxolan-2-yl)butoxy]-diphenylsilane
CID 10439261
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol?
The IUPAC name of (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol (CID 10369738) is (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol.
What is the SMILES notation for (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol?
The canonical SMILES for (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol is CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@](C)(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](O)[C@H]1CO1.
What is the InChIKey of (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol?
The InChIKey is NTRKGVTYEYPYCN-JMDODURXSA-N. The full InChI is InChI=1S/C29H46O5Si2/c1-27(2,3)35(8,9)33-21-25(30)29(7,26(31)24-20-32-24)34-36(28(4,5)6,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,24-26,30-31H,20-21H2,1-9H3/t24-,25-,26+,29+/m1/s1.
What are the key properties of (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol?
(1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol has a molecular weight of 530.85 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R)-oxiran-2-yl]butane-1,3-diol is sourced from PubChem (CID 10369738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).