[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate

C20H40O5Si2 — CID 11304604

IUPAC[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]1O
InChIInChI=1S/C20H40O5Si2/c1-14(21)23-17-15(22)12-13-16(24-26(8,9)19(2,3)4)18(17)25-27(10,11)20(5,6)7/h12-13,15-18,22H,1-11H3/t15-,16+,17+,18+/m1/s1
InChIKeyJDYACVZAUFCXEO-OWSLCNJRSA-N
MW416.71 g/mol
LogP4.63
Rot. Bonds5

About [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate

[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate (PubChem CID 11304604) has the molecular formula C20H40O5Si2 and a molecular weight of 416.71 g/mol. Its IUPAC name is [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate
PubChem CID11304604
Molecular FormulaC20H40O5Si2
Molecular Weight416.71 g/mol
Exact Mass416.24
IUPAC Name[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]1O
InChIInChI=1S/C20H40O5Si2/c1-14(21)23-17-15(22)12-13-16(24-26(8,9)19(2,3)4)18(17)25-27(10,11)20(5,6)7/h12-13,15-18,22H,1-11H3/t15-,16+,17+,18+/m1/s1
InChIKeyJDYACVZAUFCXEO-OWSLCNJRSA-N
XLogP4.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-ol
CID 11696163
(1R,4R,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-ol
CID 11569387
(2R,4S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11091533
(1S,4R,5S,6S)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-ol
CID 91998628
methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
CID 101166397
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
ethyl (2E,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxynona-2,8-dienoate
CID 135015588
methyl (E,5S,6R,7S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6,8-dihydroxyoct-2-enoate
CID 135015607
[(2S,3R,6S,7R)-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,3,6,7-tetrahydrooxepin-3-yl] acetate
CID 10389555
[(2R,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3,4-dihydro-2H-pyran-3-yl] acetate
CID 22859286
[(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 22859289
[(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate
CID 58918261

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate (CID 11304604) is [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C=C[C@H]1O.
What is the InChIKey of [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate?
The InChIKey is JDYACVZAUFCXEO-OWSLCNJRSA-N. The full InChI is InChI=1S/C20H40O5Si2/c1-14(21)23-17-15(22)12-13-16(24-26(8,9)19(2,3)4)18(17)25-27(10,11)20(5,6)7/h12-13,15-18,22H,1-11H3/t15-,16+,17+,18+/m1/s1.
What are the key properties of [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate?
[(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate has a molecular weight of 416.71 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11304604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).