[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate

C33H48O9SSi — CID 101378996

IUPAC[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@H](O)/C=C/C[C@H](OS(C)(=O)=O)[C@H]2COC(C)(C)O2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C33H48O9SSi/c1-31(2,3)44(24-16-11-9-12-17-24,25-18-13-10-14-19-25)38-23-29-30(41-33(6,7)40-29)26(34)20-15-21-27(42-43(8,35)36)28-22-37-32(4,5)39-28/h9-20,26-30,34H,21-23H2,1-8H3/b20-15+/t26-,27+,28-,29-,30-/m1/s1
InChIKeyLOHWHEKSVSMSNW-QJNCRVGOSA-N
MW648.89 g/mol
LogP3.89
Rot. Bonds12

About [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate

[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate (PubChem CID 101378996) has the molecular formula C33H48O9SSi and a molecular weight of 648.89 g/mol. Its IUPAC name is [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate
PubChem CID101378996
Molecular FormulaC33H48O9SSi
Molecular Weight648.89 g/mol
Exact Mass648.28
IUPAC Name[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@H](O)/C=C/C[C@H](OS(C)(=O)=O)[C@H]2COC(C)(C)O2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C33H48O9SSi/c1-31(2,3)44(24-16-11-9-12-17-24,25-18-13-10-14-19-25)38-23-29-30(41-33(6,7)40-29)26(34)20-15-21-27(42-43(8,35)36)28-22-37-32(4,5)39-28/h9-20,26-30,34H,21-23H2,1-8H3/b20-15+/t26-,27+,28-,29-,30-/m1/s1
InChIKeyLOHWHEKSVSMSNW-QJNCRVGOSA-N
XLogP3.89
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate with MolForge

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Related Compounds

[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
[(4R,5S)-5-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88611660
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
tert-butyl-[[(4R,5R)-5-[(E,1S)-1-isocyanatopent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-diphenylsilane
CID 11329094
(Z,5R)-1-[(4R,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]hex-2-en-1-ol
CID 70843714
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
(1S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-yn-1-ol
CID 11155554
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-[(S)-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]prop-2-enoate
CID 11366077
(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 59047957

Frequently Asked Questions

What is the IUPAC name of [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate?
The IUPAC name of [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate (CID 101378996) is [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate.
What is the SMILES notation for [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate?
The canonical SMILES for [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate is CC1(C)O[C@H]([C@H](O)/C=C/C[C@H](OS(C)(=O)=O)[C@H]2COC(C)(C)O2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate?
The InChIKey is LOHWHEKSVSMSNW-QJNCRVGOSA-N. The full InChI is InChI=1S/C33H48O9SSi/c1-31(2,3)44(24-16-11-9-12-17-24,25-18-13-10-14-19-25)38-23-29-30(41-33(6,7)40-29)26(34)20-15-21-27(42-43(8,35)36)28-22-37-32(4,5)39-28/h9-20,26-30,34H,21-23H2,1-8H3/b20-15+/t26-,27+,28-,29-,30-/m1/s1.
What are the key properties of [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate?
[(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate has a molecular weight of 648.89 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,5R)-5-[(4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxypent-3-enyl] methanesulfonate is sourced from PubChem (CID 101378996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).