propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate

C31H54O6Si — CID 154404415

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)OC(C)=O
InChIInChI=1S/C31H54O6Si/c1-10-11-14-17-25(36-24(4)32)20-21-27-26(18-15-12-13-16-19-30(34)35-23(2)3)28(33)22-29(27)37-38(8,9)31(5,6)7/h12,15,20-21,23,25-27,29H,10-11,13-14,16-19,22H2,1-9H3/b15-12-,21-20+/t25?,26-,27-,29-/m1/s1
InChIKeyVIJRAULELJRCKT-KJBGIMLOSA-N
MW550.85 g/mol
LogP7.72
Rot. Bonds16

About propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 154404415) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID154404415
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)OC(C)=O
InChIInChI=1S/C31H54O6Si/c1-10-11-14-17-25(36-24(4)32)20-21-27-26(18-15-12-13-16-19-30(34)35-23(2)3)28(33)22-29(27)37-38(8,9)31(5,6)7/h12,15,20-21,23,25-27,29H,10-11,13-14,16-19,22H2,1-9H3/b15-12-,21-20+/t25?,26-,27-,29-/m1/s1
InChIKeyVIJRAULELJRCKT-KJBGIMLOSA-N
XLogP7.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.72
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 propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

Ono-AE-248
CID 5311229
PGE2 1,15-lactone
CID 11067624
[(1R,2E,4S,10Z,13R,16R)-6,14-dioxo-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-16-yl] acetate
CID 15612701
15R-PGE2 methyl ester, 15-acetate
CID 42607301
(2Z,4R,10Z,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-diene-6,14-dione
CID 44267973
(2Z,4R,13R,16R)-16-hydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-ene-6,14-dione
CID 44267985
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
PGE3 1,15-lactone
CID 15612696
(Z)-7-[3-methoxy-2-[(E)-3-methoxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 44216419
Prostaglandin E2, 3TMS
CID 5376478
Prostaglandin D(2), O,O'-bis(trimethylsilyl)-, trimethylsilyl ester
CID 91696406

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate (CID 154404415) is propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate is CCCCCC(/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC(C)C)OC(C)=O.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is VIJRAULELJRCKT-KJBGIMLOSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-10-11-14-17-25(36-24(4)32)20-21-27-26(18-15-12-13-16-19-30(34)35-23(2)3)28(33)22-29(27)37-38(8,9)31(5,6)7/h12,15,20-21,23,25-27,29H,10-11,13-14,16-19,22H2,1-9H3/b15-12-,21-20+/t25?,26-,27-,29-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 550.85 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E)-3-acetyloxyoct-1-enyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 154404415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).