[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate

C32H54O5Si2 — CID 135074595

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
SMILESC=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)CC#CC
InChIInChI=1S/C32H54O5Si2/c1-15-17-19-21-27(33)35-26(23-34-38(11,12)31(5,6)7)22-25(4)28-30(36-28)29(24(3)20-18-16-2)37-39(13,14)32(8,9)10/h26,28-30H,3-4,19-23H2,1-2,5-14H3/t26-,28+,29-,30-/m0/s1
InChIKeyOKYIFHMXYRKTCV-FAPGNOQXSA-N
MW574.95 g/mol
LogP7.80
Rot. Bonds14

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (PubChem CID 135074595) has the molecular formula C32H54O5Si2 and a molecular weight of 574.95 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
PubChem CID135074595
Molecular FormulaC32H54O5Si2
Molecular Weight574.95 g/mol
Exact Mass574.35
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
SMILESC=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)CC#CC
InChIInChI=1S/C32H54O5Si2/c1-15-17-19-21-27(33)35-26(23-34-38(11,12)31(5,6)7)22-25(4)28-30(36-28)29(24(3)20-18-16-2)37-39(13,14)32(8,9)10/h26,28-30H,3-4,19-23H2,1-2,5-14H3/t26-,28+,29-,30-/m0/s1
InChIKeyOKYIFHMXYRKTCV-FAPGNOQXSA-N
XLogP7.80
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.95
LogP ≤ 57.80
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 102325937
(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134887328
(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 134887427
(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,10,12-trimethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134980669
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1R)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 42631875
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 102325943
[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916205
[(1S,2S,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
CID 25257969
[(1R,2R,3R,4R,6R,7R,8R)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
CID 25257970
[(1S,2S,3S,4S,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
CID 25258662
[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
CID 25258663
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 42631876

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (CID 135074595) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is C=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)CC#CC.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The InChIKey is OKYIFHMXYRKTCV-FAPGNOQXSA-N. The full InChI is InChI=1S/C32H54O5Si2/c1-15-17-19-21-27(33)35-26(23-34-38(11,12)31(5,6)7)22-25(4)28-30(36-28)29(24(3)20-18-16-2)37-39(13,14)32(8,9)10/h26,28-30H,3-4,19-23H2,1-2,5-14H3/t26-,28+,29-,30-/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate has a molecular weight of 574.95 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is sourced from PubChem (CID 135074595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).