[(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate

C28H40O8SSi — CID 59751333

IUPAC[(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate
SMILESCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)OS(C)(=O)=O
InChIInChI=1S/C28H40O8SSi/c1-20(36-37(8,29)30)28(24(31-7)23-25(35-28)34-27(5,6)33-23)19-32-38(26(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-25H,19H2,1-8H3/t20-,23+,24-,25-,28-/m0/s1
InChIKeyWRPXDBHUNCZEMJ-OVZKUZKXSA-N
MW564.77 g/mol
LogP3.19
Rot. Bonds9

About [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate

[(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate (PubChem CID 59751333) has the molecular formula C28H40O8SSi and a molecular weight of 564.77 g/mol. Its IUPAC name is [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate
PubChem CID59751333
Molecular FormulaC28H40O8SSi
Molecular Weight564.77 g/mol
Exact Mass564.22
IUPAC Name[(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate
SMILESCO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)OS(C)(=O)=O
InChIInChI=1S/C28H40O8SSi/c1-20(36-37(8,29)30)28(24(31-7)23-25(35-28)34-27(5,6)33-23)19-32-38(26(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-25H,19H2,1-8H3/t20-,23+,24-,25-,28-/m0/s1
InChIKeyWRPXDBHUNCZEMJ-OVZKUZKXSA-N
XLogP3.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 53.19
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 [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate with MolForge

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Related Compounds

[(3aR,5R,6S,6aR)-5-(3,3-difluoroprop-2-enyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483026
[(3aR,5R,6S,6aR)-5-(1-fluoro-2-methylprop-2-enyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483098
[(3aR,5R,6S,6aR)-5-(1-fluoroprop-2-enyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483207
Tert-butyl-[[6-(fluoromethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-diphenylsilane
CID 123786575
[(3aR,5S,6R,6aR)-6-(fluoromethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 140772722
[(3aR,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] trifluoromethanesulfonate
CID 152735633
[(3aR,6R,6aR)-6-(fluoromethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 173670682
[(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
(2R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-(1,3-dioxolan-2-yl)-3-(methoxymethoxy)-2-methylpentan-2-ol
CID 134863666
tert-butyl-[(2S,3S,4R)-5-(1,3-dioxolan-2-yl)-4-methoxy-3-(methoxymethoxy)-4-methylpentan-2-yl]oxy-diphenylsilane
CID 134863667
[(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,5S,6S,6aS)-6-ethenyl-2,2-dimethyl-6-prop-2-enoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 135021993

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate (CID 59751333) is [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate is CO[C@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]1(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)OS(C)(=O)=O.
What is the InChIKey of [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate?
The InChIKey is WRPXDBHUNCZEMJ-OVZKUZKXSA-N. The full InChI is InChI=1S/C28H40O8SSi/c1-20(36-37(8,29)30)28(24(31-7)23-25(35-28)34-27(5,6)33-23)19-32-38(26(2,3)4,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,20,23-25H,19H2,1-8H3/t20-,23+,24-,25-,28-/m0/s1.
What are the key properties of [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate?
[(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate has a molecular weight of 564.77 g/mol, XLogP of 3.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aR,5R,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethyl] methanesulfonate is sourced from PubChem (CID 59751333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).