(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one

C20H38O5Si — CID 177499032

IUPAC(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one
SMILESCOCOC1/C=C\CC(O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](C)CCC1
InChIInChI=1S/C20H38O5Si/c1-16-10-8-11-17(23-15-22-5)12-9-13-18(14-19(21)24-16)25-26(6,7)20(2,3)4/h9,12,16-18H,8,10-11,13-15H2,1-7H3/b12-9-/t16-,17?,18?/m1/s1
InChIKeySWOSBRXCNUTMDD-AWHAUMAOSA-N
MW386.61 g/mol
LogP4.82
Rot. Bonds5

About (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one

(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one (PubChem CID 177499032) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one.

Molecular Properties

Compound Name(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one
PubChem CID177499032
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one
SMILESCOCOC1/C=C\CC(O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](C)CCC1
InChIInChI=1S/C20H38O5Si/c1-16-10-8-11-17(23-15-22-5)12-9-13-18(14-19(21)24-16)25-26(6,7)20(2,3)4/h9,12,16-18H,8,10-11,13-15H2,1-7H3/b12-9-/t16-,17?,18?/m1/s1
InChIKeySWOSBRXCNUTMDD-AWHAUMAOSA-N
XLogP4.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 54.82
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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Related Compounds

(4R,6S,7E,10S,12S,14R)-12-(tert-Butyldimethylsilyloxy)-10,14-di(methoxymethoxy)-4,6-[(S)-methylmethylene-dioxy]-7-pentadecen-2-one
CID 56946987
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
[(4Z)-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 167526425
(12-Oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl) acetate
CID 175706561
(2R,6R,8R)-2,8-dimethyl-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one
CID 10595241
(2R,6R,8R)-4-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undec-4-en-10-one
CID 10853608
butyl 2-[(4R,6R)-6-[(1E,3E,8R)-8-[tert-butyl(dimethyl)silyl]oxynona-1,3-dienyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 10863808
ethyl (Z)-6-ethoxycarbonyloxy-4-methyl-3-triethylsilyloxyhex-4-enoate
CID 11710543
[(1R,4R,5S,6S,7R)-4-(methoxymethoxy)-5,7-dimethyl-6-triethylsilyloxycyclohept-2-en-1-yl] acetate
CID 11740042
[(E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)dodec-5-enyl] 2,2-dimethylpropanoate
CID 17748156
(E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)dodec-5-enal
CID 17748210
ethyl (E,5S,7R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5-(methoxymethoxy)-11-oxoundec-2-enoate
CID 24812898

Frequently Asked Questions

What is the IUPAC name of (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one?
The IUPAC name of (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one (CID 177499032) is (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one.
What is the SMILES notation for (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one?
The canonical SMILES for (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one is COCOC1/C=C\CC(O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](C)CCC1.
What is the InChIKey of (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one?
The InChIKey is SWOSBRXCNUTMDD-AWHAUMAOSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-16-10-8-11-17(23-15-22-5)12-9-13-18(14-19(21)24-16)25-26(6,7)20(2,3)4/h9,12,16-18H,8,10-11,13-15H2,1-7H3/b12-9-/t16-,17?,18?/m1/s1.
What are the key properties of (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one?
(6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one has a molecular weight of 386.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,12R)-4-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-12-methyl-1-oxacyclododec-6-en-2-one is sourced from PubChem (CID 177499032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).