methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate

C22H38O5Si — CID 139690352

IUPACmethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC=O
InChIInChI=1S/C22H38O5Si/c1-22(2,3)28(5,6)27-20-16-19(24)17(18(20)13-11-15-23)12-9-7-8-10-14-21(25)26-4/h11,13,15,17-18,20H,7-10,12,14,16H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyHRIPYCANEKKKOM-QWFCFKBJSA-N
MW410.63 g/mol
LogP4.85
Rot. Bonds11

About methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate (PubChem CID 139690352) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate
PubChem CID139690352
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC=O
InChIInChI=1S/C22H38O5Si/c1-22(2,3)28(5,6)27-20-16-19(24)17(18(20)13-11-15-23)12-9-7-8-10-14-21(25)26-4/h11,13,15,17-18,20H,7-10,12,14,16H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyHRIPYCANEKKKOM-QWFCFKBJSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 8-[2-(2-formylvinyl)-3-hydroxy-5-oxo-cyclopentanyl]-octanoate
CID 78382156
methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 10940779
Methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate
CID 5282975
Prostaglandin E2, 3TMS
CID 5376478
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
methyl 4-hydroxy-4-[(1S,5R)-2-oxo-5-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentyl]butanoate
CID 10993625
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
ethyl (E,4R)-4-[(1R,2R)-2-formylcyclopentyl]-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 53362987
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 134901192
methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate
CID 134902434
methyl 7-[(2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 134903269

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate (CID 139690352) is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CC=O.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate?
The InChIKey is HRIPYCANEKKKOM-QWFCFKBJSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-22(2,3)28(5,6)27-20-16-19(24)17(18(20)13-11-15-23)12-9-7-8-10-14-21(25)26-4/h11,13,15,17-18,20H,7-10,12,14,16H2,1-6H3/t17-,18-,20-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate has a molecular weight of 410.63 g/mol, XLogP of 4.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxoprop-1-enyl)cyclopentyl]heptanoate is sourced from PubChem (CID 139690352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).