methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate

C31H58O5Si2 — CID 134902434

IUPACmethyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate
SMILESCCCCC(C)(C/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CC/C=C/CCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C31H58O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h15-16,19,21,26-27,29H,10-14,17-18,20,22-25H2,1-9H3/b16-15+,21-19+/t26-,27-,29-,31?/m1/s1
InChIKeyGRJFAMNLJKEIAO-MLGHWNIISA-N
MW566.97 g/mol
LogP8.62
Rot. Bonds19

About methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate

methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate (PubChem CID 134902434) has the molecular formula C31H58O5Si2 and a molecular weight of 566.97 g/mol. Its IUPAC name is methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate
PubChem CID134902434
Molecular FormulaC31H58O5Si2
Molecular Weight566.97 g/mol
Exact Mass566.38
IUPAC Namemethyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate
SMILESCCCCC(C)(C/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CC/C=C/CCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C31H58O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h15-16,19,21,26-27,29H,10-14,17-18,20,22-25H2,1-9H3/b16-15+,21-19+/t26-,27-,29-,31?/m1/s1
InChIKeyGRJFAMNLJKEIAO-MLGHWNIISA-N
XLogP8.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate with MolForge

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Related Compounds

Misoprostol
CID 5282381
methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
CID 6030697
Enisoprost
CID 5311219
Misoprostol, S-
CID 9886273
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 44378692
11-Epimisoprostol
CID 72941572
methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 6435399
methyl 8-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]octanoate
CID 90673934
methyl 7-[(1R,2R,3R)-2-[(E)-4-ethyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 90673937
Methyl (13Z)-11alpha,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate
CID 90673939
7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid methyl ester
CID 42955
Misoprostol, 1% in cellulose
CID 4183806

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate?
The IUPAC name of methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate (CID 134902434) is methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate.
What is the SMILES notation for methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate?
The canonical SMILES for methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate is CCCCC(C)(C/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CC/C=C/CCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate?
The InChIKey is GRJFAMNLJKEIAO-MLGHWNIISA-N. The full InChI is InChI=1S/C31H58O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h15-16,19,21,26-27,29H,10-14,17-18,20,22-25H2,1-9H3/b16-15+,21-19+/t26-,27-,29-,31?/m1/s1.
What are the key properties of methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate?
methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate has a molecular weight of 566.97 g/mol, XLogP of 8.62, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate is sourced from PubChem (CID 134902434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).