(4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one

C20H36O5Si — CID 71531555

IUPAC(4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one
SMILESCOCO[C@H]1/C=C\CC(O[Si](C)(C)C(C)(C)C)/C=C/C[C@@H](C)OC(=O)C1
InChIInChI=1S/C20H36O5Si/c1-16-10-8-11-17(25-26(6,7)20(2,3)4)12-9-13-18(23-15-22-5)14-19(21)24-16/h8-9,11,13,16-18H,10,12,14-15H2,1-7H3/b11-8+,13-9-/t16-,17?,18+/m1/s1
InChIKeyCQVBFIYVYIYERX-HTVLXLBKSA-N
MW384.59 g/mol
LogP4.59
Rot. Bonds5

About (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one

(4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one (PubChem CID 71531555) has the molecular formula C20H36O5Si and a molecular weight of 384.59 g/mol. Its IUPAC name is (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one.

Molecular Properties

Compound Name(4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one
PubChem CID71531555
Molecular FormulaC20H36O5Si
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name(4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one
SMILESCOCO[C@H]1/C=C\CC(O[Si](C)(C)C(C)(C)C)/C=C/C[C@@H](C)OC(=O)C1
InChIInChI=1S/C20H36O5Si/c1-16-10-8-11-17(25-26(6,7)20(2,3)4)12-9-13-18(23-15-22-5)14-19(21)24-16/h8-9,11,13,16-18H,10,12,14-15H2,1-7H3/b11-8+,13-9-/t16-,17?,18+/m1/s1
InChIKeyCQVBFIYVYIYERX-HTVLXLBKSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
The IUPAC name of (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one (CID 71531555) is (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one.
What is the SMILES notation for (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
The canonical SMILES for (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one is COCO[C@H]1/C=C\CC(O[Si](C)(C)C(C)(C)C)/C=C/C[C@@H](C)OC(=O)C1.
What is the InChIKey of (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
The InChIKey is CQVBFIYVYIYERX-HTVLXLBKSA-N. The full InChI is InChI=1S/C20H36O5Si/c1-16-10-8-11-17(25-26(6,7)20(2,3)4)12-9-13-18(23-15-22-5)14-19(21)24-16/h8-9,11,13,16-18H,10,12,14-15H2,1-7H3/b11-8+,13-9-/t16-,17?,18+/m1/s1.
What are the key properties of (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one?
(4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one has a molecular weight of 384.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5Z,9E,12R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-12-methyl-1-oxacyclododeca-5,9-dien-2-one is sourced from PubChem (CID 71531555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).