(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one

C47H52O7Si — CID 11967105

IUPAC(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one
SMILESCO[C@H]1O[C@H](C(=O)/C=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H52O7Si/c1-47(2,3)55(39-27-16-8-17-28-39,40-29-18-9-19-30-40)53-32-20-31-41(48)42-43(50-33-36-21-10-5-11-22-36)44(51-34-37-23-12-6-13-24-37)45(46(49-4)54-42)52-35-38-25-14-7-15-26-38/h5-31,42-46H,32-35H2,1-4H3/b31-20+/t42-,43-,44+,45-,46+/m1/s1
InChIKeyOWOOVEPAFAOGHS-ZOPAYSKRSA-N
MW757.01 g/mol
LogP7.82
Rot. Bonds17

About (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one

(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one (PubChem CID 11967105) has the molecular formula C47H52O7Si and a molecular weight of 757.01 g/mol. Its IUPAC name is (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one
PubChem CID11967105
Molecular FormulaC47H52O7Si
Molecular Weight757.01 g/mol
Exact Mass756.35
IUPAC Name(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one
SMILESCO[C@H]1O[C@H](C(=O)/C=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C47H52O7Si/c1-47(2,3)55(39-27-16-8-17-28-39,40-29-18-9-19-30-40)53-32-20-31-41(48)42-43(50-33-36-21-10-5-11-22-36)44(51-34-37-23-12-6-13-24-37)45(46(49-4)54-42)52-35-38-25-14-7-15-26-38/h5-31,42-46H,32-35H2,1-4H3/b31-20+/t42-,43-,44+,45-,46+/m1/s1
InChIKeyOWOOVEPAFAOGHS-ZOPAYSKRSA-N
XLogP7.82
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.01
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one?
The IUPAC name of (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one (CID 11967105) is (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one is CO[C@H]1O[C@H](C(=O)/C=C/CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one?
The InChIKey is OWOOVEPAFAOGHS-ZOPAYSKRSA-N. The full InChI is InChI=1S/C47H52O7Si/c1-47(2,3)55(39-27-16-8-17-28-39,40-29-18-9-19-30-40)53-32-20-31-41(48)42-43(50-33-36-21-10-5-11-22-36)44(51-34-37-23-12-6-13-24-37)45(46(49-4)54-42)52-35-38-25-14-7-15-26-38/h5-31,42-46H,32-35H2,1-4H3/b31-20+/t42-,43-,44+,45-,46+/m1/s1.
What are the key properties of (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one?
(E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one has a molecular weight of 757.01 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]but-2-en-1-one is sourced from PubChem (CID 11967105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).