methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate

C25H50O5Si2 — CID 164667810

IUPACmethyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O5Si2/c1-24(2,3)31(8,9)29-21-17-22(30-32(10,11)25(4,5)6)20(18-26)19(21)15-13-12-14-16-23(27)28-7/h12-13,19-22,26H,14-18H2,1-11H3/b13-12-/t19-,20+,21-,22+/m0/s1
InChIKeyXWMLZFTZFIMLRK-PQDHPFHGSA-N
MW486.84 g/mol
LogP6.30
Rot. Bonds10

About methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate

methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate (PubChem CID 164667810) has the molecular formula C25H50O5Si2 and a molecular weight of 486.84 g/mol. Its IUPAC name is methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate
PubChem CID164667810
Molecular FormulaC25H50O5Si2
Molecular Weight486.84 g/mol
Exact Mass486.32
IUPAC Namemethyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O5Si2/c1-24(2,3)31(8,9)29-21-17-22(30-32(10,11)25(4,5)6)20(18-26)19(21)15-13-12-14-16-23(27)28-7/h12-13,19-22,26H,14-18H2,1-11H3/b13-12-/t19-,20+,21-,22+/m0/s1
InChIKeyXWMLZFTZFIMLRK-PQDHPFHGSA-N
XLogP6.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 56.30
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate (CID 164667810) is methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate is COC(=O)CC/C=C\C[C@H]1[C@@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate?
The InChIKey is XWMLZFTZFIMLRK-PQDHPFHGSA-N. The full InChI is InChI=1S/C25H50O5Si2/c1-24(2,3)31(8,9)29-21-17-22(30-32(10,11)25(4,5)6)20(18-26)19(21)15-13-12-14-16-23(27)28-7/h12-13,19-22,26H,14-18H2,1-11H3/b13-12-/t19-,20+,21-,22+/m0/s1.
What are the key properties of methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate?
methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate has a molecular weight of 486.84 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(1S,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)cyclopentyl]hex-4-enoate is sourced from PubChem (CID 164667810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).