[4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate

C34H63NO8SSi2 — CID 11787354

IUPAC[4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C34H63NO8SSi2/c1-23(2)46(24(3)4,25(5)6)43-30-19-29(42-32(20-30)31-21-38-33(35-31)22-39-44(11,36)37)18-28-17-26(7)16-27(41-28)14-15-40-45(12,13)34(8,9)10/h21,23-25,27-30,32H,7,14-20,22H2,1-6,8-13H3/t27-,28+,29+,30+,32+/m0/s1
InChIKeyPVSUMSIXGIJUIN-LOWWISGBSA-N
MW702.12 g/mol
LogP8.84
Rot. Bonds15

About [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate

[4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate (PubChem CID 11787354) has the molecular formula C34H63NO8SSi2 and a molecular weight of 702.12 g/mol. Its IUPAC name is [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate
PubChem CID11787354
Molecular FormulaC34H63NO8SSi2
Molecular Weight702.12 g/mol
Exact Mass701.38
IUPAC Name[4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate
SMILESC=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C34H63NO8SSi2/c1-23(2)46(24(3)4,25(5)6)43-30-19-29(42-32(20-30)31-21-38-33(35-31)22-39-44(11,36)37)18-28-17-26(7)16-27(41-28)14-15-40-45(12,13)34(8,9)10/h21,23-25,27-30,32H,7,14-20,22H2,1-6,8-13H3/t27-,28+,29+,30+,32+/m0/s1
InChIKeyPVSUMSIXGIJUIN-LOWWISGBSA-N
XLogP8.84
TPSA106.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.12
LogP ≤ 58.84
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate?
The IUPAC name of [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate (CID 11787354) is [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate?
The canonical SMILES for [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate is C=C1C[C@H](C[C@@H]2C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](c3coc(COS(C)(=O)=O)n3)O2)O[C@@H](CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate?
The InChIKey is PVSUMSIXGIJUIN-LOWWISGBSA-N. The full InChI is InChI=1S/C34H63NO8SSi2/c1-23(2)46(24(3)4,25(5)6)43-30-19-29(42-32(20-30)31-21-38-33(35-31)22-39-44(11,36)37)18-28-17-26(7)16-27(41-28)14-15-40-45(12,13)34(8,9)10/h21,23-25,27-30,32H,7,14-20,22H2,1-6,8-13H3/t27-,28+,29+,30+,32+/m0/s1.
What are the key properties of [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate?
[4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate has a molecular weight of 702.12 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,4R,6R)-6-[[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylideneoxan-2-yl]methyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]-1,3-oxazol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11787354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).