ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate

C21H38O4Si — CID 140798041

IUPACethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C1
InChIInChI=1S/C21H38O4Si/c1-10-24-20(23)13-18(22)17-11-16(14(2)3)12-19(15(17)4)25-26(8,9)21(5,6)7/h14,16,19H,10-13H2,1-9H3/t16-,19-/m0/s1
InChIKeyPAFLPOZMCVBNAN-LPHOPBHVSA-N
MW382.62 g/mol
LogP5.28
Rot. Bonds7

About ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate

ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate (PubChem CID 140798041) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate
PubChem CID140798041
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Nameethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C1
InChIInChI=1S/C21H38O4Si/c1-10-24-20(23)13-18(22)17-11-16(14(2)3)12-19(15(17)4)25-26(8,9)21(5,6)7/h14,16,19H,10-13H2,1-9H3/t16-,19-/m0/s1
InChIKeyPAFLPOZMCVBNAN-LPHOPBHVSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate (CID 140798041) is ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)C1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C1.
What is the InChIKey of ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate?
The InChIKey is PAFLPOZMCVBNAN-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-10-24-20(23)13-18(22)17-11-16(14(2)3)12-19(15(17)4)25-26(8,9)21(5,6)7/h14,16,19H,10-13H2,1-9H3/t16-,19-/m0/s1.
What are the key properties of ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate?
ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate has a molecular weight of 382.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate is sourced from PubChem (CID 140798041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).