[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate

C29H42O8SSi — CID 10325861

IUPAC[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate
SMILESCO[C@@H]1CC[C@@H](OS(C)(=O)=O)[C@@H]([C@@H]2OC(C)(C)O[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C29H42O8SSi/c1-28(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)33-20-24-27(36-29(4,5)35-24)26-23(37-38(7,30)31)18-19-25(32-6)34-26/h8-17,23-27H,18-20H2,1-7H3/t23-,24+,25+,26+,27-/m1/s1
InChIKeyRSHMXJFJPPXWGZ-NNRJALBFSA-N
MW578.80 g/mol
LogP3.58
Rot. Bonds9

About [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate

[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate (PubChem CID 10325861) has the molecular formula C29H42O8SSi and a molecular weight of 578.80 g/mol. Its IUPAC name is [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate
PubChem CID10325861
Molecular FormulaC29H42O8SSi
Molecular Weight578.80 g/mol
Exact Mass578.24
IUPAC Name[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate
SMILESCO[C@@H]1CC[C@@H](OS(C)(=O)=O)[C@@H]([C@@H]2OC(C)(C)O[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C29H42O8SSi/c1-28(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)33-20-24-27(36-29(4,5)35-24)26-23(37-38(7,30)31)18-19-25(32-6)34-26/h8-17,23-27H,18-20H2,1-7H3/t23-,24+,25+,26+,27-/m1/s1
InChIKeyRSHMXJFJPPXWGZ-NNRJALBFSA-N
XLogP3.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.80
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate with MolForge

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Related Compounds

[(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
(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
(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 73056658
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(3aS,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101470803
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
(3aR,5S,6R,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carbaldehyde
CID 140772714
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
[(2S,4R)-4-(benzenesulfonyl)-6-methoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10973391
(3aR,4R,6R,6aR)-4-(benzenesulfonylmethyl)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 11146295

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate (CID 10325861) is [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate is CO[C@@H]1CC[C@@H](OS(C)(=O)=O)[C@@H]([C@@H]2OC(C)(C)O[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate?
The InChIKey is RSHMXJFJPPXWGZ-NNRJALBFSA-N. The full InChI is InChI=1S/C29H42O8SSi/c1-28(2,3)39(21-14-10-8-11-15-21,22-16-12-9-13-17-22)33-20-24-27(36-29(4,5)35-24)26-23(37-38(7,30)31)18-19-25(32-6)34-26/h8-17,23-27H,18-20H2,1-7H3/t23-,24+,25+,26+,27-/m1/s1.
What are the key properties of [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate?
[(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate has a molecular weight of 578.80 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-2-[(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxyoxan-3-yl] methanesulfonate is sourced from PubChem (CID 10325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).