ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate

C15H30O5Si — CID 175735661

IUPACethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
SMILESCCOC(=O)[C@]1(O)CCOCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-7-19-13(16)15(17)9-11-18-10-8-12(15)20-21(5,6)14(2,3)4/h12,17H,7-11H2,1-6H3/t12-,15+/m1/s1
InChIKeyHKOQHDBSOCXIDX-DOMZBBRYSA-N
MW318.49 g/mol
LogP2.48
Rot. Bonds4

About ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate

ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate (PubChem CID 175735661) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
PubChem CID175735661
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Nameethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate
SMILESCCOC(=O)[C@]1(O)CCOCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-7-19-13(16)15(17)9-11-18-10-8-12(15)20-21(5,6)14(2,3)4/h12,17H,7-11H2,1-6H3/t12-,15+/m1/s1
InChIKeyHKOQHDBSOCXIDX-DOMZBBRYSA-N
XLogP2.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
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 (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate (CID 175735661) is ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate is CCOC(=O)[C@]1(O)CCOCC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
The InChIKey is HKOQHDBSOCXIDX-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-7-19-13(16)15(17)9-11-18-10-8-12(15)20-21(5,6)14(2,3)4/h12,17H,7-11H2,1-6H3/t12-,15+/m1/s1.
What are the key properties of ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate?
ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate has a molecular weight of 318.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxepane-4-carboxylate is sourced from PubChem (CID 175735661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).