ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate

C17H36O5Si — CID 23251701

IUPACethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O5Si/c1-9-21-16(20)15(19)14(18)13(3)10-12(2)11-22-23(7,8)17(4,5)6/h12-15,18-19H,9-11H2,1-8H3/t12-,13+,14-,15+/m1/s1
InChIKeyDCVWGHMSAYQLHA-BARDWOONSA-N
MW348.56 g/mol
LogP2.96
Rot. Bonds9

About ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate

ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate (PubChem CID 23251701) has the molecular formula C17H36O5Si and a molecular weight of 348.56 g/mol. Its IUPAC name is ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate
PubChem CID23251701
Molecular FormulaC17H36O5Si
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Nameethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H36O5Si/c1-9-21-16(20)15(19)14(18)13(3)10-12(2)11-22-23(7,8)17(4,5)6/h12-15,18-19H,9-11H2,1-8H3/t12-,13+,14-,15+/m1/s1
InChIKeyDCVWGHMSAYQLHA-BARDWOONSA-N
XLogP2.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate?
The IUPAC name of ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate (CID 23251701) is ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate.
What is the SMILES notation for ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate?
The canonical SMILES for ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate is CCOC(=O)[C@@H](O)[C@H](O)[C@@H](C)C[C@@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate?
The InChIKey is DCVWGHMSAYQLHA-BARDWOONSA-N. The full InChI is InChI=1S/C17H36O5Si/c1-9-21-16(20)15(19)14(18)13(3)10-12(2)11-22-23(7,8)17(4,5)6/h12-15,18-19H,9-11H2,1-8H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate?
ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate has a molecular weight of 348.56 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4,6-dimethylheptanoate is sourced from PubChem (CID 23251701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).