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

C36H62O7Si2 — CID 10941382

IUPAC4-[(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
SMILESCCOC(C)OC1(CC#CCO)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H62O7Si2/c1-14-38-29(3)41-36(23-16-17-24-37)30(21-20-28(2)22-26-40-32-19-15-18-25-39-32)27-31(42-44(10,11)34(4,5)6)33(36)43-45(12,13)35(7,8)9/h22,27,29,31-33,37H,14-15,18-19,23-26H2,1-13H3/b28-22-/t29?,31-,32?,33+,36?/m1/s1
InChIKeyLCZYSKQWTFUGBL-RDZDPCSSSA-N
MW663.06 g/mol
LogP7.72
Rot. Bonds12

About 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

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 (PubChem CID 10941382) has the molecular formula C36H62O7Si2 and a molecular weight of 663.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID10941382
Molecular FormulaC36H62O7Si2
Molecular Weight663.06 g/mol
Exact Mass662.40
IUPAC Name4-[(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
SMILESCCOC(C)OC1(CC#CCO)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H62O7Si2/c1-14-38-29(3)41-36(23-16-17-24-37)30(21-20-28(2)22-26-40-32-19-15-18-25-39-32)27-31(42-44(10,11)34(4,5)6)33(36)43-45(12,13)35(7,8)9/h22,27,29,31-33,37H,14-15,18-19,23-26H2,1-13H3/b28-22-/t29?,31-,32?,33+,36?/m1/s1
InChIKeyLCZYSKQWTFUGBL-RDZDPCSSSA-N
XLogP7.72
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.06
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
tert-butyl-dimethyl-[[(1S,2R,5R)-4-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-6-oxabicyclo[3.1.0]hex-3-en-2-yl]oxy]silane
CID 139616244
(1S,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)cyclopent-2-en-1-ol
CID 139616249
(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
(1S,2R,6S,7S,10aS)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1-ethoxyethoxy)-6,10a-bis(triethylsilyloxy)-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-7-ol
CID 11039969
(2S)-4-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-ethoxyethoxy)-5-prop-2-ynyl-5-triethylsilyloxycyclopenten-1-yl]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-triethylsilyloxybut-3-yn-1-ol
CID 11039974
tert-butyl-dimethyl-[[(1R,2R,5R)-4-[(Z)-3-methyl-5-(oxan-2-yloxy)pent-3-en-1-ynyl]-6-oxabicyclo[3.1.0]hex-3-en-2-yl]oxy]silane
CID 11760960
(1S)-1-[(2S,3R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-propan-2-yloxy-4-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 122393355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C)OC1(CC#CCO)C(C#C/C(C)=C\COC2CCCCO2)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LCZYSKQWTFUGBL-RDZDPCSSSA-N. The full InChI is InChI=1S/C36H62O7Si2/c1-14-38-29(3)41-36(23-16-17-24-37)30(21-20-28(2)22-26-40-32-19-15-18-25-39-32)27-31(42-44(10,11)34(4,5)6)33(36)43-45(12,13)35(7,8)9/h22,27,29,31-33,37H,14-15,18-19,23-26H2,1-13H3/b28-22-/t29?,31-,32?,33+,36?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 663.06 g/mol, XLogP of 7.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10941382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).