methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate

C33H62O6Si2 — CID 10941082

IUPACmethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O6Si2/c1-13-14-15-19-26(38-40(9,10)32(2,3)4)21-22-27-28(23-25(34)18-16-17-20-31(36)37-8)29(35)24-30(27)39-41(11,12)33(5,6)7/h21-22,26-28,30H,13-20,23-24H2,1-12H3/b22-21+/t26-,27+,28+,30+/m0/s1
InChIKeyRRINOMFGVGKWCU-RMPVXFSGSA-N
MW611.02 g/mol
LogP8.80
Rot. Bonds17

About methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate (PubChem CID 10941082) has the molecular formula C33H62O6Si2 and a molecular weight of 611.02 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
PubChem CID10941082
Molecular FormulaC33H62O6Si2
Molecular Weight611.02 g/mol
Exact Mass610.41
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H62O6Si2/c1-13-14-15-19-26(38-40(9,10)32(2,3)4)21-22-27-28(23-25(34)18-16-17-20-31(36)37-8)29(35)24-30(27)39-41(11,12)33(5,6)7/h21-22,26-28,30H,13-20,23-24H2,1-12H3/b22-21+/t26-,27+,28+,30+/m0/s1
InChIKeyRRINOMFGVGKWCU-RMPVXFSGSA-N
XLogP8.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.02
LogP ≤ 58.80
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 methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate with MolForge

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Related Compounds

Ornoprostil
CID 5282205
methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 10940779
(Z)-7-[(1R,2R,3R)-3-[Tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 12017624
methyl (1R,2R,3S)-2-[(Z)-oct-2-enyl]-5-oxo-3-triethylsilyloxycyclopentane-1-carboxylate
CID 71682707
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 6439714
Prostaglandin E2, 3TMS
CID 5376478
Prostaglandin D(2), O,O'-bis(trimethylsilyl)-, trimethylsilyl ester
CID 91696406
(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione
CID 11316797
[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate
CID 11375486
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
CID 13590064
methyl 6-[[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]methyl]hept-6-enoate
CID 14078442
methyl 7-[(1R,2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 15071512

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate (CID 10941082) is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate is CCCCC[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate?
The InChIKey is RRINOMFGVGKWCU-RMPVXFSGSA-N. The full InChI is InChI=1S/C33H62O6Si2/c1-13-14-15-19-26(38-40(9,10)32(2,3)4)21-22-27-28(23-25(34)18-16-17-20-31(36)37-8)29(35)24-30(27)39-41(11,12)33(5,6)7/h21-22,26-28,30H,13-20,23-24H2,1-12H3/b22-21+/t26-,27+,28+,30+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate?
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate has a molecular weight of 611.02 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate is sourced from PubChem (CID 10941082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).