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

C25H44O4Si — CID 154404406

IUPACpropan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
SMILESC/C=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
InChIInChI=1S/C25H44O4Si/c1-10-19(4)24-20(15-13-11-12-14-16-23(27)28-18(2)3)21(26)17-22(24)29-30(8,9)25(5,6)7/h10-11,13,18,20,22,24H,12,14-17H2,1-9H3/b13-11-,19-10+/t20-,22+,24+/m0/s1
InChIKeyKOFUHEROAGLOPP-DHVJAKMDSA-N
MW436.71 g/mol
LogP6.62
Rot. Bonds10

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

propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 154404406) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID154404406
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Namepropan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate
SMILESC/C=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
InChIInChI=1S/C25H44O4Si/c1-10-19(4)24-20(15-13-11-12-14-16-23(27)28-18(2)3)21(26)17-22(24)29-30(8,9)25(5,6)7/h10-11,13,18,20,22,24H,12,14-17H2,1-9H3/b13-11-,19-10+/t20-,22+,24+/m0/s1
InChIKeyKOFUHEROAGLOPP-DHVJAKMDSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

propan-2-yl (Z)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(2-methylphenyl)ethenyl]-5-oxocyclopentyl]hept-5-enoate
CID 154404400
propan-2-yl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-methylprop-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 129189371
propan-2-yl (Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 159889572
4-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyl-3-trimethylsilylcarbonylcyclopentan-1-one
CID 139655439
propan-2-yl 7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 66624070
propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 59773076
propan-2-yl 7-[5-methoxy-3-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 123424292
methanol;propan-2-yl 7-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(iodomethyl)-5-oxocyclopentyl]hept-5-enoate;propan-2-yl 7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 158723090
methyl (Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formylcyclopentyl]hept-5-enoate
CID 11145509
propan-2-yl (Z)-9-[(1R,2R,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]non-7-enoate
CID 131722601
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl (Z)-7-[(1R,2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-[(4-methylphenyl)sulfonyloxymethyl]-5-oxocyclopentyl]hept-5-enoate
CID 59115983

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate (CID 154404406) is propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate is C/C=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.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is KOFUHEROAGLOPP-DHVJAKMDSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-10-19(4)24-20(15-13-11-12-14-16-23(27)28-18(2)3)21(26)17-22(24)29-30(8,9)25(5,6)7/h10-11,13,18,20,22,24H,12,14-17H2,1-9H3/b13-11-,19-10+/t20-,22+,24+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 436.71 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2S,3R)-2-[(E)-but-2-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 154404406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).