[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane

C33H48O5Si — CID 134978275

IUPAC[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H](CC#CC[C@@H](CCOCc2ccccc2)OCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H48O5Si/c1-32(2,3)39(6,7)36-26-31-30(37-33(4,5)38-31)21-15-14-20-29(35-25-28-18-12-9-13-19-28)22-23-34-24-27-16-10-8-11-17-27/h8-13,16-19,29-31H,20-26H2,1-7H3/t29-,30+,31+/m0/s1
InChIKeyJMISJAACCJCDNP-OJDZSJEKSA-N
MW552.83 g/mol
LogP7.50
Rot. Bonds13

About [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane

[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 134978275) has the molecular formula C33H48O5Si and a molecular weight of 552.83 g/mol. Its IUPAC name is [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID134978275
Molecular FormulaC33H48O5Si
Molecular Weight552.83 g/mol
Exact Mass552.33
IUPAC Name[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC1(C)O[C@H](CC#CC[C@@H](CCOCc2ccccc2)OCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C33H48O5Si/c1-32(2,3)39(6,7)36-26-31-30(37-33(4,5)38-31)21-15-14-20-29(35-25-28-18-12-9-13-19-28)22-23-34-24-27-16-10-8-11-17-27/h8-13,16-19,29-31H,20-26H2,1-7H3/t29-,30+,31+/m0/s1
InChIKeyJMISJAACCJCDNP-OJDZSJEKSA-N
XLogP7.50
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 57.50
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,5S)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14559197
tert-butyl-[(E)-6-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)hex-4-enoxy]-diphenylsilane
CID 102500168
tert-butyl-[[(4S,5R)-2,2-dimethyl-5-non-2-ynyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 11089942
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
tert-butyl-dimethyl-[(2R)-4-[(2S,3R)-2-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]but-3-yn-2-yl]oxysilane
CID 15019528
(6R)-6-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentan-2-yl]-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 11155091
(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile
CID 10501525
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
[(1R,3R,4S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dimethyl-1-(2-phenylmethoxyethyl)pentoxy]-tri(propan-2-yl)silane
CID 101029089
[(5S,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-phenylmethoxytridec-6-ynoxy]-tert-butyl-diphenylsilane
CID 164671859
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
tert-butyl-[[(4R,5R)-5-[(2S)-2-methoxy-3-(3-methoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 102155756

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane (CID 134978275) is [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane is CC1(C)O[C@H](CC#CC[C@@H](CCOCc2ccccc2)OCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is JMISJAACCJCDNP-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H48O5Si/c1-32(2,3)39(6,7)36-26-31-30(37-33(4,5)38-31)21-15-14-20-29(35-25-28-18-12-9-13-19-28)22-23-34-24-27-16-10-8-11-17-27/h8-13,16-19,29-31H,20-26H2,1-7H3/t29-,30+,31+/m0/s1.
What are the key properties of [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane?
[(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 552.83 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(5S)-5,7-bis(phenylmethoxy)hept-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134978275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).