(3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione

C18H32O4Si — CID 134831772

IUPAC(3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
SMILESC[C@@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C18H32O4Si/c1-14-10-8-7-9-11-16(15(19)12-13-17(20)21-14)22-23(5,6)18(2,3)4/h12-14,16H,7-11H2,1-6H3/b13-12+/t14-,16-/m1/s1
InChIKeyVBWNDHIDCUGNNL-WSGWYYKGSA-N
MW340.54 g/mol
LogP4.40
Rot. Bonds2

About (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione

(3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione (PubChem CID 134831772) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione.

Molecular Properties

Compound Name(3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
PubChem CID134831772
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
SMILESC[C@@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C(=O)O1
InChIInChI=1S/C18H32O4Si/c1-14-10-8-7-9-11-16(15(19)12-13-17(20)21-14)22-23(5,6)18(2,3)4/h12-14,16H,7-11H2,1-6H3/b13-12+/t14-,16-/m1/s1
InChIKeyVBWNDHIDCUGNNL-WSGWYYKGSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
(3E,6S,16R)-6-methoxy-16-methyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56667024
4-O-tert-butyl 1-O-[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] butanedioate
CID 56673951
[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl] acetate
CID 56683920
(2S)-2-methyl-4-[(2R)-2-tri(propan-2-yl)silyloxyhex-5-enyl]-2H-furan-5-one
CID 11846083
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-7-[(2R)-oxiran-2-yl]heptyl]-2-methyl-2H-furan-5-one
CID 24808908
(2S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynon-8-enyl]-2-methyl-2H-furan-5-one
CID 24808910
(3Z,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 25241763
(3Z,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 71514833
Methyl 13-trimethylsiloxy-9,10-epoxy-11-octadecenoate
CID 86200897
(E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-oxodec-2-enoic acid
CID 102100734
Methyl 13-oxo-9-trimethylsilyloxy-10-methoxy-11-octadecenoate
CID 129724923

Frequently Asked Questions

What is the IUPAC name of (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The IUPAC name of (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione (CID 134831772) is (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione.
What is the SMILES notation for (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The canonical SMILES for (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione is C[C@@H]1CCCCC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)/C=C/C(=O)O1.
What is the InChIKey of (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
The InChIKey is VBWNDHIDCUGNNL-WSGWYYKGSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-14-10-8-7-9-11-16(15(19)12-13-17(20)21-14)22-23(5,6)18(2,3)4/h12-14,16H,7-11H2,1-6H3/b13-12+/t14-,16-/m1/s1.
What are the key properties of (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione?
(3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione has a molecular weight of 340.54 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione is sourced from PubChem (CID 134831772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).