methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate

C23H39BrO5Si — CID 14894506

IUPACmethyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate
SMILESC=C1C[C@@H](OC2CCCCO2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C/C=C(\Br)C(=O)OC
InChIInChI=1S/C23H39BrO5Si/c1-16-14-20(29-21-10-8-9-13-27-21)18(15-28-30(6,7)23(2,3)4)17(16)11-12-19(24)22(25)26-5/h12,17-18,20-21H,1,8-11,13-15H2,2-7H3/b19-12-/t17-,18+,20+,21?/m0/s1
InChIKeyZASSKIWCPDKSBJ-OYJXJPKDSA-N
MW503.55 g/mol
LogP5.95
Rot. Bonds8

About methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate

methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate (PubChem CID 14894506) has the molecular formula C23H39BrO5Si and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate
PubChem CID14894506
Molecular FormulaC23H39BrO5Si
Molecular Weight503.55 g/mol
Exact Mass502.18
IUPAC Namemethyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate
SMILESC=C1C[C@@H](OC2CCCCO2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C/C=C(\Br)C(=O)OC
InChIInChI=1S/C23H39BrO5Si/c1-16-14-20(29-21-10-8-9-13-27-21)18(15-28-30(6,7)23(2,3)4)17(16)11-12-19(24)22(25)26-5/h12,17-18,20-21H,1,8-11,13-15H2,2-7H3/b19-12-/t17-,18+,20+,21?/m0/s1
InChIKeyZASSKIWCPDKSBJ-OYJXJPKDSA-N
XLogP5.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate?
The IUPAC name of methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate (CID 14894506) is methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate?
The canonical SMILES for methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate is C=C1C[C@@H](OC2CCCCO2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C/C=C(\Br)C(=O)OC.
What is the InChIKey of methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate?
The InChIKey is ZASSKIWCPDKSBJ-OYJXJPKDSA-N. The full InChI is InChI=1S/C23H39BrO5Si/c1-16-14-20(29-21-10-8-9-13-27-21)18(15-28-30(6,7)23(2,3)4)17(16)11-12-19(24)22(25)26-5/h12,17-18,20-21H,1,8-11,13-15H2,2-7H3/b19-12-/t17-,18+,20+,21?/m0/s1.
What are the key properties of methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate?
methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate has a molecular weight of 503.55 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromo-4-[(1R,2S,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylidene-3-(oxan-2-yloxy)cyclopentyl]but-2-enoate is sourced from PubChem (CID 14894506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).