ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate

C23H40O5Si — CID 139690354

IUPACethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate
SMILESC=C(C=O)[C@H]([C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]1CCCC1=O)C(=O)OCC
InChIInChI=1S/C23H40O5Si/c1-9-20(28-29(7,8)23(4,5)6)21(16(3)15-24)18(22(26)27-10-2)14-17-12-11-13-19(17)25/h15,17-18,20-21H,3,9-14H2,1-2,4-8H3/t17-,18-,20-,21+/m1/s1
InChIKeySYFPBZPJBBKXBQ-UKAVVXHISA-N
MW424.65 g/mol
LogP5.10
Rot. Bonds11

About ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate

ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate (PubChem CID 139690354) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate
PubChem CID139690354
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Nameethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate
SMILESC=C(C=O)[C@H]([C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]1CCCC1=O)C(=O)OCC
InChIInChI=1S/C23H40O5Si/c1-9-20(28-29(7,8)23(4,5)6)21(16(3)15-24)18(22(26)27-10-2)14-17-12-11-13-19(17)25/h15,17-18,20-21H,3,9-14H2,1-2,4-8H3/t17-,18-,20-,21+/m1/s1
InChIKeySYFPBZPJBBKXBQ-UKAVVXHISA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate?
The IUPAC name of ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate (CID 139690354) is ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate.
What is the SMILES notation for ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate?
The canonical SMILES for ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate is C=C(C=O)[C@H]([C@@H](CC)O[Si](C)(C)C(C)(C)C)[C@@H](C[C@H]1CCCC1=O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate?
The InChIKey is SYFPBZPJBBKXBQ-UKAVVXHISA-N. The full InChI is InChI=1S/C23H40O5Si/c1-9-20(28-29(7,8)23(4,5)6)21(16(3)15-24)18(22(26)27-10-2)14-17-12-11-13-19(17)25/h15,17-18,20-21H,3,9-14H2,1-2,4-8H3/t17-,18-,20-,21+/m1/s1.
What are the key properties of ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate?
ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate has a molecular weight of 424.65 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(1R)-2-oxocyclopentyl]methyl]-3-(3-oxoprop-1-en-2-yl)hexanoate is sourced from PubChem (CID 139690354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).