[2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate

C22H46O6SSi2 — CID 10435860

IUPAC[2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate
SMILESC=C(C(OS(C)(=O)=O)[Si](C)(C)C)[C@@H]1O[C@@H]([C@@H](C)COCOCC[Si](C)(C)C)CC[C@@H]1C
InChIInChI=1S/C22H46O6SSi2/c1-17-11-12-20(18(2)15-26-16-25-13-14-30(5,6)7)27-21(17)19(3)22(31(8,9)10)28-29(4,23)24/h17-18,20-22H,3,11-16H2,1-2,4-10H3/t17-,18-,20+,21+,22?/m0/s1
InChIKeyAQEBNRUVUJAJOJ-DOEDROBQSA-N
MW494.84 g/mol
LogP4.91
Rot. Bonds13

About [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate

[2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate (PubChem CID 10435860) has the molecular formula C22H46O6SSi2 and a molecular weight of 494.84 g/mol. Its IUPAC name is [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate
PubChem CID10435860
Molecular FormulaC22H46O6SSi2
Molecular Weight494.84 g/mol
Exact Mass494.26
IUPAC Name[2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate
SMILESC=C(C(OS(C)(=O)=O)[Si](C)(C)C)[C@@H]1O[C@@H]([C@@H](C)COCOCC[Si](C)(C)C)CC[C@@H]1C
InChIInChI=1S/C22H46O6SSi2/c1-17-11-12-20(18(2)15-26-16-25-13-14-30(5,6)7)27-21(17)19(3)22(31(8,9)10)28-29(4,23)24/h17-18,20-22H,3,11-16H2,1-2,4-10H3/t17-,18-,20+,21+,22?/m0/s1
InChIKeyAQEBNRUVUJAJOJ-DOEDROBQSA-N
XLogP4.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate?
The IUPAC name of [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate (CID 10435860) is [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate.
What is the SMILES notation for [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate?
The canonical SMILES for [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate is C=C(C(OS(C)(=O)=O)[Si](C)(C)C)[C@@H]1O[C@@H]([C@@H](C)COCOCC[Si](C)(C)C)CC[C@@H]1C.
What is the InChIKey of [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate?
The InChIKey is AQEBNRUVUJAJOJ-DOEDROBQSA-N. The full InChI is InChI=1S/C22H46O6SSi2/c1-17-11-12-20(18(2)15-26-16-25-13-14-30(5,6)7)27-21(17)19(3)22(31(8,9)10)28-29(4,23)24/h17-18,20-22H,3,11-16H2,1-2,4-10H3/t17-,18-,20+,21+,22?/m0/s1.
What are the key properties of [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate?
[2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate has a molecular weight of 494.84 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,6R)-3-methyl-6-[(2S)-1-(2-trimethylsilylethoxymethoxy)propan-2-yl]oxan-2-yl]-1-trimethylsilylprop-2-enyl] methanesulfonate is sourced from PubChem (CID 10435860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).