[[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate

C24H46O6Si2 — CID 67567531

IUPAC[[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate
SMILESCC(=O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H](C(OC(C)=O)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C24H46O6Si2/c1-17(25)27-21(29-31(9,10)23(3,4)5)19-14-13-15-20(16-19)22(28-18(2)26)30-32(11,12)24(6,7)8/h13-14,19-22H,15-16H2,1-12H3/t19-,20-,21?,22?/m1/s1
InChIKeyPUJMTXUIMARFOP-JTVPBKEVSA-N
MW486.80 g/mol
LogP6.39
Rot. Bonds8

About [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate

[[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate (PubChem CID 67567531) has the molecular formula C24H46O6Si2 and a molecular weight of 486.80 g/mol. Its IUPAC name is [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate.

Molecular Properties

Compound Name[[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate
PubChem CID67567531
Molecular FormulaC24H46O6Si2
Molecular Weight486.80 g/mol
Exact Mass486.28
IUPAC Name[[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate
SMILESCC(=O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H](C(OC(C)=O)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C24H46O6Si2/c1-17(25)27-21(29-31(9,10)23(3,4)5)19-14-13-15-20(16-19)22(28-18(2)26)30-32(11,12)24(6,7)8/h13-14,19-22H,15-16H2,1-12H3/t19-,20-,21?,22?/m1/s1
InChIKeyPUJMTXUIMARFOP-JTVPBKEVSA-N
XLogP6.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate?
The IUPAC name of [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate (CID 67567531) is [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate.
What is the SMILES notation for [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate?
The canonical SMILES for [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate is CC(=O)OC(O[Si](C)(C)C(C)(C)C)[C@@H]1CC=C[C@@H](C(OC(C)=O)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate?
The InChIKey is PUJMTXUIMARFOP-JTVPBKEVSA-N. The full InChI is InChI=1S/C24H46O6Si2/c1-17(25)27-21(29-31(9,10)23(3,4)5)19-14-13-15-20(16-19)22(28-18(2)26)30-32(11,12)24(6,7)8/h13-14,19-22H,15-16H2,1-12H3/t19-,20-,21?,22?/m1/s1.
What are the key properties of [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate?
[[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate has a molecular weight of 486.80 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,5S)-5-[acetyloxy-[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]-[tert-butyl(dimethyl)silyl]oxymethyl] acetate is sourced from PubChem (CID 67567531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).