[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury

C29H51ClHgO6Si — CID 135045944

IUPAC[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@H](C(CCCC(=O)OC)[Hg]Cl)O[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C29H51O6Si.ClH.Hg/c1-9-10-11-14-22(33-21(2)30)17-18-24-25-19-23(15-12-13-16-28(31)32-6)34-26(24)20-27(25)35-36(7,8)29(3,4)5;;/h15,17-18,22-27H,9-14,16,19-20H2,1-8H3;1H;/q;;+1/p-1/b18-17+;;/t22-,23-,24+,25+,26+,27+;;/m0../s1
InChIKeyWRZPKEJUIJVKNV-QHVONSQGSA-M
MW759.85 g/mol
LogP7.61
Rot. Bonds15

About [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury

[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury (PubChem CID 135045944) has the molecular formula C29H51ClHgO6Si and a molecular weight of 759.85 g/mol. Its IUPAC name is [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury.

Molecular Properties

Compound Name[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury
PubChem CID135045944
Molecular FormulaC29H51ClHgO6Si
Molecular Weight759.85 g/mol
Exact Mass760.28
IUPAC Name[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@H](C(CCCC(=O)OC)[Hg]Cl)O[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C)OC(C)=O
InChIInChI=1S/C29H51O6Si.ClH.Hg/c1-9-10-11-14-22(33-21(2)30)17-18-24-25-19-23(15-12-13-16-28(31)32-6)34-26(24)20-27(25)35-36(7,8)29(3,4)5;;/h15,17-18,22-27H,9-14,16,19-20H2,1-8H3;1H;/q;;+1/p-1/b18-17+;;/t22-,23-,24+,25+,26+,27+;;/m0../s1
InChIKeyWRZPKEJUIJVKNV-QHVONSQGSA-M
XLogP7.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.85
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
methyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2S,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-triethylsilyloxy-2-(2-triethylsilyloxyethyl)cyclopentyl]hept-6-enoate
CID 11686397
(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 101200500
methyl (5R)-5-[(2S,3aR,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-2-methoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 18604460
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
methyl (5R)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 70455500
methyl (5S)-5-[(2R,3aR,4R,5R,6aS)-2-methoxy-5-triethylsilyloxy-4-[(E,3S)-3-triethylsilyloxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 18604463
methyl 7-[3,5-bis(trimethylsilyloxy)-2-(3-trimethylsilyloxyoct-1-enyl)cyclopentyl]heptanoate
CID 634633
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10770403
tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate
CID 102034626

Frequently Asked Questions

What is the IUPAC name of [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury?
The IUPAC name of [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury (CID 135045944) is [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury.
What is the SMILES notation for [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury?
The canonical SMILES for [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C[C@H](C(CCCC(=O)OC)[Hg]Cl)O[C@@H]1C[C@H]2O[Si](C)(C)C(C)(C)C)OC(C)=O.
What is the InChIKey of [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury?
The InChIKey is WRZPKEJUIJVKNV-QHVONSQGSA-M. The full InChI is InChI=1S/C29H51O6Si.ClH.Hg/c1-9-10-11-14-22(33-21(2)30)17-18-24-25-19-23(15-12-13-16-28(31)32-6)34-26(24)20-27(25)35-36(7,8)29(3,4)5;;/h15,17-18,22-27H,9-14,16,19-20H2,1-8H3;1H;/q;;+1/p-1/b18-17+;;/t22-,23-,24+,25+,26+,27+;;/m0../s1.
What are the key properties of [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury?
[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury has a molecular weight of 759.85 g/mol, XLogP of 7.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury is sourced from PubChem (CID 135045944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).