trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one

C17H32O5Si — CID 11638770

IUPACtrans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one
SMILESCOCOCC/C=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O5Si/c1-17(2,3)23(5,6)22-16-11-13(18)10-15(19)14(16)8-7-9-21-12-20-4/h8,15-16,19H,7,9-12H2,1-6H3/b14-8+/t15-,16-/m1/s1
InChIKeyFGPQLSMRPIGXLB-RCVIBLRSSA-N
MW344.52 g/mol
LogP3.04
Rot. Bonds7

About trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one

trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one (PubChem CID 11638770) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one
PubChem CID11638770
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Nametrans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one
SMILESCOCOCC/C=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O5Si/c1-17(2,3)23(5,6)22-16-11-13(18)10-15(19)14(16)8-7-9-21-12-20-4/h8,15-16,19H,7,9-12H2,1-6H3/b14-8+/t15-,16-/m1/s1
InChIKeyFGPQLSMRPIGXLB-RCVIBLRSSA-N
XLogP3.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one?
The IUPAC name of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one (CID 11638770) is trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one.
What is the SMILES notation for trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one?
The canonical SMILES for trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one is COCOCC/C=C1\[C@H](O)CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one?
The InChIKey is FGPQLSMRPIGXLB-RCVIBLRSSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-17(2,3)23(5,6)22-16-11-13(18)10-15(19)14(16)8-7-9-21-12-20-4/h8,15-16,19H,7,9-12H2,1-6H3/b14-8+/t15-,16-/m1/s1.
What are the key properties of trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one?
trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one has a molecular weight of 344.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4E,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[3-(methoxymethoxy)propylidene]cyclohexan-1-one is sourced from PubChem (CID 11638770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).