[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate

C26H38O8SSi — CID 42597618

IUPAC[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](CO)OS(C)(=O)=O)O1
InChIInChI=1S/C26H38O8SSi/c1-25(2,3)36(19-13-9-7-10-14-19,20-15-11-8-12-16-20)34-22(18-28)24-23(31-26(4,5)32-24)21(17-27)33-35(6,29)30/h7-16,21-24,27-28H,17-18H2,1-6H3/t21-,22-,23-,24-/m1/s1
InChIKeyWUNNBNZLAQFWJM-MOUTVQLLSA-N
MW538.74 g/mol
LogP1.78
Rot. Bonds10

About [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate

[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate (PubChem CID 42597618) has the molecular formula C26H38O8SSi and a molecular weight of 538.74 g/mol. Its IUPAC name is [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate
PubChem CID42597618
Molecular FormulaC26H38O8SSi
Molecular Weight538.74 g/mol
Exact Mass538.21
IUPAC Name[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]([C@@H](CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](CO)OS(C)(=O)=O)O1
InChIInChI=1S/C26H38O8SSi/c1-25(2,3)36(19-13-9-7-10-14-19,20-15-11-8-12-16-20)34-22(18-28)24-23(31-26(4,5)32-24)21(17-27)33-35(6,29)30/h7-16,21-24,27-28H,17-18H2,1-6H3/t21-,22-,23-,24-/m1/s1
InChIKeyWUNNBNZLAQFWJM-MOUTVQLLSA-N
XLogP1.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.74
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(2R,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-pentyloxolan-2-yl]ethane-1,2-diol
CID 11167004
2-(([Tert-butyl(diphenyl)silyl]oxy)methyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
CID 3319542
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 10408712
methyl 5-O-t-butyldiphenylsilyl-2-deoxy-d-erythro-pentofuranoside
CID 11047329
(2R,3S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxyoxan-3-ol
CID 18646869
Trifluoro-methanesulfonic acid (4R,5S)-5-[2-(tert-butyl-diphenyl-silanyloxy)-ethyl]-2,2-dimethyl-[1,3]dioxolan-4-ylmethyl ester
CID 86672800
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 15907687
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethylsulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 20739026
(3aR,5R,6S,6aR)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10983370
(2S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexane-2,4-diol
CID 11123563
(2R,3S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxyoxane-3,4-diol
CID 11683418
(3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 15252032

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate (CID 42597618) is [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate is CC1(C)O[C@H]([C@@H](CO)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]([C@@H](CO)OS(C)(=O)=O)O1.
What is the InChIKey of [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate?
The InChIKey is WUNNBNZLAQFWJM-MOUTVQLLSA-N. The full InChI is InChI=1S/C26H38O8SSi/c1-25(2,3)36(19-13-9-7-10-14-19,20-15-11-8-12-16-20)34-22(18-28)24-23(31-26(4,5)32-24)21(17-27)33-35(6,29)30/h7-16,21-24,27-28H,17-18H2,1-6H3/t21-,22-,23-,24-/m1/s1.
What are the key properties of [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate?
[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate has a molecular weight of 538.74 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(diphenyl)silyl]oxy-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] methanesulfonate is sourced from PubChem (CID 42597618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).