butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid

C42H62O9SSi — CID 88605028

IUPACbutyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid
SMILESC#CCC[C@H]1[C@H](/C(=C\CCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)CCCC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C35H54O6Si.C7H8O3S/c1-5-7-19-29-31(41-42(3,4)26-8-6-2)27-32(40-34-22-13-15-24-38-34)35(29)30(39-33-21-12-14-23-37-33)20-16-25-36-28-17-10-9-11-18-28;1-6-4-2-3-5-7(6)11(8,9)10/h1,9-11,17-18,20,29,31-35H,6-8,12-16,19,21-27H2,2-4H3;2-5H,1H3,(H,8,9,10)/b30-20+;/t29-,31-,32+,33?,34?,35-;/m1./s1
InChIKeyOFOLBHNLOLGOGE-YLANIALASA-N
MW771.10 g/mol
LogP9.48
Rot. Bonds17

About butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid

butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid (PubChem CID 88605028) has the molecular formula C42H62O9SSi and a molecular weight of 771.10 g/mol. Its IUPAC name is butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebutyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid
PubChem CID88605028
Molecular FormulaC42H62O9SSi
Molecular Weight771.10 g/mol
Exact Mass770.39
IUPAC Namebutyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid
SMILESC#CCC[C@H]1[C@H](/C(=C\CCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)CCCC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C35H54O6Si.C7H8O3S/c1-5-7-19-29-31(41-42(3,4)26-8-6-2)27-32(40-34-22-13-15-24-38-34)35(29)30(39-33-21-12-14-23-37-33)20-16-25-36-28-17-10-9-11-18-28;1-6-4-2-3-5-7(6)11(8,9)10/h1,9-11,17-18,20,29,31-35H,6-8,12-16,19,21-27H2,2-4H3;2-5H,1H3,(H,8,9,10)/b30-20+;/t29-,31-,32+,33?,34?,35-;/m1./s1
InChIKeyOFOLBHNLOLGOGE-YLANIALASA-N
XLogP9.48
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.10
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid
CID 57053137
tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
CID 56978905
[(1S,2R,3S,4S)-2-[(2S)-2-bromobut-3-ynyl]-4-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)-5-phenoxypent-2-en-2-yl]cyclopentyl]oxy-tert-butyl-dimethylsilane
CID 56980880
(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70460003
(3aS,4S,5R,6aR)-4-[(E)-4-(4-methoxyphenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67931768
2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 70610322
(2R)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]but-3-yn-2-ol
CID 173359822
2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
CID 56976996
2-(2-phenoxyethoxy)oxane
CID 11736193
7-[(1R,2R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 18636765
2-[(2R,3S,4S)-3-[4,4-dimethyl-1-(oxan-2-yloxy)oct-1-enyl]-4-(oxan-2-yloxy)-1,1-dioxothiolan-2-yl]ethanol
CID 70624262
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711

Frequently Asked Questions

What is the IUPAC name of butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid?
The IUPAC name of butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid (CID 88605028) is butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid.
What is the SMILES notation for butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid?
The canonical SMILES for butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid is C#CCC[C@H]1[C@H](/C(=C\CCOc2ccccc2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O[Si](C)(C)CCCC.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid?
The InChIKey is OFOLBHNLOLGOGE-YLANIALASA-N. The full InChI is InChI=1S/C35H54O6Si.C7H8O3S/c1-5-7-19-29-31(41-42(3,4)26-8-6-2)27-32(40-34-22-13-15-24-38-34)35(29)30(39-33-21-12-14-23-37-33)20-16-25-36-28-17-10-9-11-18-28;1-6-4-2-3-5-7(6)11(8,9)10/h1,9-11,17-18,20,29,31-35H,6-8,12-16,19,21-27H2,2-4H3;2-5H,1H3,(H,8,9,10)/b30-20+;/t29-,31-,32+,33?,34?,35-;/m1./s1.
What are the key properties of butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid?
butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid has a molecular weight of 771.10 g/mol, XLogP of 9.48, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(1R,2S,3S,4S)-2-but-3-ynyl-4-(oxan-2-yloxy)-3-[(E)-1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane;2-methylbenzenesulfonic acid is sourced from PubChem (CID 88605028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).