methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate

C33H64O6Si2 — CID 12838028

IUPACmethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O6Si2/c1-13-14-16-19-25(38-40(9,10)32(2,3)4)22-23-26-29(39-41(11,12)33(5,6)7)24-28(35)31(26)27(34)20-17-15-18-21-30(36)37-8/h22-23,25-27,29,31,34H,13-21,24H2,1-12H3/b23-22+/t25-,26-,27?,29+,31-/m0/s1
InChIKeyJBSJGSMUYGIEEQ-PTKDUWSFSA-N
MW613.04 g/mol
LogP8.59
Rot. Bonds17

About methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate

methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate (PubChem CID 12838028) has the molecular formula C33H64O6Si2 and a molecular weight of 613.04 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
PubChem CID12838028
Molecular FormulaC33H64O6Si2
Molecular Weight613.04 g/mol
Exact Mass612.42
IUPAC Namemethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O6Si2/c1-13-14-16-19-25(38-40(9,10)32(2,3)4)22-23-26-29(39-41(11,12)33(5,6)7)24-28(35)31(26)27(34)20-17-15-18-21-30(36)37-8/h22-23,25-27,29,31,34H,13-21,24H2,1-12H3/b23-22+/t25-,26-,27?,29+,31-/m0/s1
InChIKeyJBSJGSMUYGIEEQ-PTKDUWSFSA-N
XLogP8.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.04
LogP ≤ 58.59
H-Bond Donors ≤ 51
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 methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The IUPAC name of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate (CID 12838028) is methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The InChIKey is JBSJGSMUYGIEEQ-PTKDUWSFSA-N. The full InChI is InChI=1S/C33H64O6Si2/c1-13-14-16-19-25(38-40(9,10)32(2,3)4)22-23-26-29(39-41(11,12)33(5,6)7)24-28(35)31(26)27(34)20-17-15-18-21-30(36)37-8/h22-23,25-27,29,31,34H,13-21,24H2,1-12H3/b23-22+/t25-,26-,27?,29+,31-/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate has a molecular weight of 613.04 g/mol, XLogP of 8.59, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate is sourced from PubChem (CID 12838028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).