ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate

C20H36O4Si — CID 139690369

IUPACethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate
SMILESCCOC(=O)[C@H](CC1=CCCC1=O)C[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O4Si/c1-8-17(24-25(6,7)20(3,4)5)14-16(19(22)23-9-2)13-15-11-10-12-18(15)21/h11,16-17H,8-10,12-14H2,1-7H3/t16-,17-/m1/s1
InChIKeyJABBANCRNRJHQY-IAGOWNOFSA-N
MW368.59 g/mol
LogP5.04
Rot. Bonds9

About ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate

ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate (PubChem CID 139690369) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate
PubChem CID139690369
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Nameethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate
SMILESCCOC(=O)[C@H](CC1=CCCC1=O)C[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O4Si/c1-8-17(24-25(6,7)20(3,4)5)14-16(19(22)23-9-2)13-15-11-10-12-18(15)21/h11,16-17H,8-10,12-14H2,1-7H3/t16-,17-/m1/s1
InChIKeyJABBANCRNRJHQY-IAGOWNOFSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3E)-3-ethylidene-4-oxocyclotetradecane-1-carboxylate
CID 5470125
[1-[(1S)-5-[(Z)-7-ethoxy-7-oxohept-2-enyl]-4-oxocyclopent-2-en-1-yl]-4-fluorooctan-3-yl]oxy-dimethylsilanylium
CID 145817520
PGA1, methyl ester, trimethylsilyl ether
CID 91743543
ethyl (1S,5S,6R)-3-butyl-1-methyl-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 11381291
(4S,8aR,12S,12aR)-12-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
CID 11494355
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
ethyl (1S,5S,6R)-3-butyl-1-(5-ethoxy-5-oxopentyl)-4-oxo-5-trimethylsilylbicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 12169513
ethyl (4E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoyl]-5,9-dimethyldeca-4,8-dienoate
CID 135010178
Ethyl 3-ethylidene-4-oxocyclotetradecanecarboxylate
CID 6375748
ethyl 2-[(1S)-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]-4-oxocyclopent-2-en-1-yl]acetate
CID 10690160
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-(4-methyl-2-oxopent-3-enyl)oxan-2-one
CID 10915231
methyl 6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 18647285

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate?
The IUPAC name of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate (CID 139690369) is ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate.
What is the SMILES notation for ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate?
The canonical SMILES for ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate is CCOC(=O)[C@H](CC1=CCCC1=O)C[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate?
The InChIKey is JABBANCRNRJHQY-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-8-17(24-25(6,7)20(3,4)5)14-16(19(22)23-9-2)13-15-11-10-12-18(15)21/h11,16-17H,8-10,12-14H2,1-7H3/t16-,17-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate?
ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate has a molecular weight of 368.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5-oxocyclopenten-1-yl)methyl]hexanoate is sourced from PubChem (CID 139690369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).