[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate

C47H83BrO6SSi3 — CID 170518331

IUPAC[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C(Br)=C/CCCCO[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H83BrO6SSi3/c1-19-20-24-37(3)43(53-57(15,16)46(7,8)9)31-30-41-42(34-39(48)25-22-21-23-32-52-56(13,14)45(4,5)6)38(33-44(41)54-58(17,18)47(10,11)12)35-51-55(49,50)40-28-26-36(2)27-29-40/h25-31,37-38,41-44H,21-24,32-35H2,1-18H3/b31-30+,39-25-/t37?,38-,41-,42+,43-,44-/m1/s1
InChIKeySCGXJKRZTKETMA-INWADRHFSA-N
MW940.40 g/mol
LogP14.20
Rot. Bonds20

About [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate

[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 170518331) has the molecular formula C47H83BrO6SSi3 and a molecular weight of 940.40 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID170518331
Molecular FormulaC47H83BrO6SSi3
Molecular Weight940.40 g/mol
Exact Mass938.44
IUPAC Name[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C(Br)=C/CCCCO[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H83BrO6SSi3/c1-19-20-24-37(3)43(53-57(15,16)46(7,8)9)31-30-41-42(34-39(48)25-22-21-23-32-52-56(13,14)45(4,5)6)38(33-44(41)54-58(17,18)47(10,11)12)35-51-55(49,50)40-28-26-36(2)27-29-40/h25-31,37-38,41-44H,21-24,32-35H2,1-18H3/b31-30+,39-25-/t37?,38-,41-,42+,43-,44-/m1/s1
InChIKeySCGXJKRZTKETMA-INWADRHFSA-N
XLogP14.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.40
LogP ≤ 514.20
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate (CID 170518331) is [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate is CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C(Br)=C/CCCCO[Si](C)(C)C(C)(C)C)[C@@H](COS(=O)(=O)c2ccc(C)cc2)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is SCGXJKRZTKETMA-INWADRHFSA-N. The full InChI is InChI=1S/C47H83BrO6SSi3/c1-19-20-24-37(3)43(53-57(15,16)46(7,8)9)31-30-41-42(34-39(48)25-22-21-23-32-52-56(13,14)45(4,5)6)38(33-44(41)54-58(17,18)47(10,11)12)35-51-55(49,50)40-28-26-36(2)27-29-40/h25-31,37-38,41-44H,21-24,32-35H2,1-18H3/b31-30+,39-25-/t37?,38-,41-,42+,43-,44-/m1/s1.
What are the key properties of [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate?
[(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 940.40 g/mol, XLogP of 14.20, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-2-[(Z)-2-bromo-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]cyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 170518331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).