(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol

C32H53BrO5Si2 — CID 139616237

IUPAC(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/COC1CCCCO1
InChIInChI=1S/C32H53BrO5Si2/c1-25(19-23-36-28-16-12-15-22-35-28)17-18-26-24-27(37-39(8,9)30(2,3)4)29(32(26,34)20-13-14-21-33)38-40(10,11)31(5,6)7/h19,24,27-29,34H,12,15-16,20-23H2,1-11H3/b25-19-/t27-,28?,29+,32?/m1/s1
InChIKeyJTWGVVAYJVEIIH-ONMCOJJZSA-N
MW653.85 g/mol
LogP7.72
Rot. Bonds8

About (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol

(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol (PubChem CID 139616237) has the molecular formula C32H53BrO5Si2 and a molecular weight of 653.85 g/mol. Its IUPAC name is (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
PubChem CID139616237
Molecular FormulaC32H53BrO5Si2
Molecular Weight653.85 g/mol
Exact Mass652.26
IUPAC Name(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
SMILESC/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/COC1CCCCO1
InChIInChI=1S/C32H53BrO5Si2/c1-25(19-23-36-28-16-12-15-22-35-28)17-18-26-24-27(37-39(8,9)30(2,3)4)29(32(26,34)20-13-14-21-33)38-40(10,11)31(5,6)7/h19,24,27-29,34H,12,15-16,20-23H2,1-11H3/b25-19-/t27-,28?,29+,32?/m1/s1
InChIKeyJTWGVVAYJVEIIH-ONMCOJJZSA-N
XLogP7.72
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616241
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616242
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol
CID 139616243
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxybut-2-ynyl)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)cyclopent-2-en-1-ol
CID 139616255
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-4-(oxan-2-yloxy)-1-prop-2-ynylcyclopent-2-en-1-ol
CID 139616256
4-[(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1-ethoxyethoxy)-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-yl]but-2-yn-1-ol
CID 10941382

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The IUPAC name of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol (CID 139616237) is (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol.
What is the SMILES notation for (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The canonical SMILES for (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol is C/C(C#CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(O)CC#CCBr)=C/COC1CCCCO1.
What is the InChIKey of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
The InChIKey is JTWGVVAYJVEIIH-ONMCOJJZSA-N. The full InChI is InChI=1S/C32H53BrO5Si2/c1-25(19-23-36-28-16-12-15-22-35-28)17-18-26-24-27(37-39(8,9)30(2,3)4)29(32(26,34)20-13-14-21-33)38-40(10,11)31(5,6)7/h19,24,27-29,34H,12,15-16,20-23H2,1-11H3/b25-19-/t27-,28?,29+,32?/m1/s1.
What are the key properties of (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol?
(4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol has a molecular weight of 653.85 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-(4-bromobut-2-ynyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 139616237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).