(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one

C20H34O3Si — CID 139806124

IUPAC(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one
SMILESC/C=C1\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C2CCCCC2)OC1=O
InChIInChI=1S/C20H34O3Si/c1-7-16-14-18(23-24(5,6)20(2,3)4)17(22-19(16)21)13-15-11-9-8-10-12-15/h7,13,17-18H,8-12,14H2,1-6H3/b16-7+/t17-,18+/m1/s1
InChIKeyLGENJLBYLWXTLA-PBWIFMEXSA-N
MW350.58 g/mol
LogP5.53
Rot. Bonds3

About (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one

(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one (PubChem CID 139806124) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one.

Molecular Properties

Compound Name(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one
PubChem CID139806124
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one
SMILESC/C=C1\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C2CCCCC2)OC1=O
InChIInChI=1S/C20H34O3Si/c1-7-16-14-18(23-24(5,6)20(2,3)4)17(22-19(16)21)13-15-11-9-8-10-12-15/h7,13,17-18H,8-12,14H2,1-6H3/b16-7+/t17-,18+/m1/s1
InChIKeyLGENJLBYLWXTLA-PBWIFMEXSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one?
The IUPAC name of (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one (CID 139806124) is (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one.
What is the SMILES notation for (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one?
The canonical SMILES for (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one is C/C=C1\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C2CCCCC2)OC1=O.
What is the InChIKey of (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one?
The InChIKey is LGENJLBYLWXTLA-PBWIFMEXSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-7-16-14-18(23-24(5,6)20(2,3)4)17(22-19(16)21)13-15-11-9-8-10-12-15/h7,13,17-18H,8-12,14H2,1-6H3/b16-7+/t17-,18+/m1/s1.
What are the key properties of (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one?
(3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one has a molecular weight of 350.58 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(cyclohexylidenemethyl)-3-ethylideneoxan-2-one is sourced from PubChem (CID 139806124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).