(1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol

C27H38O3Si — CID 140700056

IUPAC(1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)[C@]1(C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO1
InChIInChI=1S/C27H38O3Si/c1-7-22(3)25(28)27(20-29-27)18-21(2)19-30-31(26(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h7-17,21-22,25,28H,1,18-20H2,2-6H3/t21-,22+,25-,27+/m1/s1
InChIKeyJWMHPQQAOGNWGZ-SMOXFMQHSA-N
MW438.68 g/mol
LogP4.54
Rot. Bonds10

About (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol

(1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol (PubChem CID 140700056) has the molecular formula C27H38O3Si and a molecular weight of 438.68 g/mol. Its IUPAC name is (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol
PubChem CID140700056
Molecular FormulaC27H38O3Si
Molecular Weight438.68 g/mol
Exact Mass438.26
IUPAC Name(1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol
SMILESC=C[C@H](C)[C@@H](O)[C@]1(C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO1
InChIInChI=1S/C27H38O3Si/c1-7-22(3)25(28)27(20-29-27)18-21(2)19-30-31(26(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h7-17,21-22,25,28H,1,18-20H2,2-6H3/t21-,22+,25-,27+/m1/s1
InChIKeyJWMHPQQAOGNWGZ-SMOXFMQHSA-N
XLogP4.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol (CID 140700056) is (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol is C=C[C@H](C)[C@@H](O)[C@]1(C[C@@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CO1.
What is the InChIKey of (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol?
The InChIKey is JWMHPQQAOGNWGZ-SMOXFMQHSA-N. The full InChI is InChI=1S/C27H38O3Si/c1-7-22(3)25(28)27(20-29-27)18-21(2)19-30-31(26(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h7-17,21-22,25,28H,1,18-20H2,2-6H3/t21-,22+,25-,27+/m1/s1.
What are the key properties of (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol?
(1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol has a molecular weight of 438.68 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2S)-2-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]oxiran-2-yl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 140700056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).