[(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate

C23H44O6Si — CID 11282223

IUPAC[(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate
SMILESCC(=O)OC1CC[C@H](C)[C@@H](C[C@@H]2C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)O1
InChIInChI=1S/C23H44O6Si/c1-16-10-11-21(26-17(2)24)27-20(16)15-19-14-18(28-23(6,7)29-19)12-13-25-30(8,9)22(3,4)5/h16,18-21H,10-15H2,1-9H3/t16-,18-,19-,20+,21?/m0/s1
InChIKeyPEJKCBBAGLRXER-CMZZOHRZSA-N
MW444.69 g/mol
LogP5.40
Rot. Bonds7

About [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate

[(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate (PubChem CID 11282223) has the molecular formula C23H44O6Si and a molecular weight of 444.69 g/mol. Its IUPAC name is [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate.

Molecular Properties

Compound Name[(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate
PubChem CID11282223
Molecular FormulaC23H44O6Si
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC Name[(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate
SMILESCC(=O)OC1CC[C@H](C)[C@@H](C[C@@H]2C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)O1
InChIInChI=1S/C23H44O6Si/c1-16-10-11-21(26-17(2)24)27-20(16)15-19-14-18(28-23(6,7)29-19)12-13-25-30(8,9)22(3,4)5/h16,18-21H,10-15H2,1-9H3/t16-,18-,19-,20+,21?/m0/s1
InChIKeyPEJKCBBAGLRXER-CMZZOHRZSA-N
XLogP5.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate?
The IUPAC name of [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate (CID 11282223) is [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate.
What is the SMILES notation for [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate?
The canonical SMILES for [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate is CC(=O)OC1CC[C@H](C)[C@@H](C[C@@H]2C[C@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)O1.
What is the InChIKey of [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate?
The InChIKey is PEJKCBBAGLRXER-CMZZOHRZSA-N. The full InChI is InChI=1S/C23H44O6Si/c1-16-10-11-21(26-17(2)24)27-20(16)15-19-14-18(28-23(6,7)29-19)12-13-25-30(8,9)22(3,4)5/h16,18-21H,10-15H2,1-9H3/t16-,18-,19-,20+,21?/m0/s1.
What are the key properties of [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate?
[(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate has a molecular weight of 444.69 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-6-[[(4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-5-methyloxan-2-yl] acetate is sourced from PubChem (CID 11282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).