ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate

C17H30O5Si — CID 134940439

IUPACethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate
SMILESCCOC(=O)C(=O)[C@H](O)[C@H]1CCCC=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-7-21-16(20)15(19)14(18)12-10-8-9-11-13(12)22-23(5,6)17(2,3)4/h11-12,14,18H,7-10H2,1-6H3/t12-,14+/m0/s1
InChIKeySXAVLOJJRJVKDP-GXTWGEPZSA-N
MW342.51 g/mol
LogP3.19
Rot. Bonds6

About ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate

ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate (PubChem CID 134940439) has the molecular formula C17H30O5Si and a molecular weight of 342.51 g/mol. Its IUPAC name is ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate
PubChem CID134940439
Molecular FormulaC17H30O5Si
Molecular Weight342.51 g/mol
Exact Mass342.19
IUPAC Nameethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate
SMILESCCOC(=O)C(=O)[C@H](O)[C@H]1CCCC=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O5Si/c1-7-21-16(20)15(19)14(18)12-10-8-9-11-13(12)22-23(5,6)17(2,3)4/h11-12,14,18H,7-10H2,1-6H3/t12-,14+/m0/s1
InChIKeySXAVLOJJRJVKDP-GXTWGEPZSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate with MolForge

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Related Compounds

ethyl (2R)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-hydroxyacetate
CID 23631401
methyl (E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate
CID 20767208
methyl (Z,3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate
CID 59990650
15-Acetoxy-3-(tert-butyl-dimethyl-silanyloxy)-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxo-heptadec-12-enoic Acid Methyl Ester
CID 72615812
15-Acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid
CID 73991841
methyl (3S,6R,7S,8S)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoate
CID 91070604
(E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8,12-pentamethyl-5,16-dioxoheptadec-12-enoic acid
CID 22559409

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate?
The IUPAC name of ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate (CID 134940439) is ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate.
What is the SMILES notation for ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate?
The canonical SMILES for ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate is CCOC(=O)C(=O)[C@H](O)[C@H]1CCCC=C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate?
The InChIKey is SXAVLOJJRJVKDP-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H30O5Si/c1-7-21-16(20)15(19)14(18)12-10-8-9-11-13(12)22-23(5,6)17(2,3)4/h11-12,14,18H,7-10H2,1-6H3/t12-,14+/m0/s1.
What are the key properties of ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate?
ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate has a molecular weight of 342.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(1R)-2-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-3-hydroxy-2-oxopropanoate is sourced from PubChem (CID 134940439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).