(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione

C26H40O6Si — CID 11712644

IUPAC(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione
SMILESC=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)CC(/C=C/C=C/C)O[Si](C)(C)C(C)(C)C)=C1OC
InChIInChI=1S/C26H40O6Si/c1-11-12-13-14-20(32-33(9,10)26(5,6)7)16-21(27)17(2)15-18(3)23(28)22-24(30-8)19(4)31-25(22)29/h11-14,17-18,20H,4,15-16H2,1-3,5-10H3/b12-11+,14-13+/t17-,18+,20?/m0/s1
InChIKeyGRAFQPMZVDYWPC-MNMVLAQXSA-N
MW476.69 g/mol
LogP5.67
Rot. Bonds12

About (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione

(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione (PubChem CID 11712644) has the molecular formula C26H40O6Si and a molecular weight of 476.69 g/mol. Its IUPAC name is (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione.

Molecular Properties

Compound Name(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione
PubChem CID11712644
Molecular FormulaC26H40O6Si
Molecular Weight476.69 g/mol
Exact Mass476.26
IUPAC Name(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione
SMILESC=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)CC(/C=C/C=C/C)O[Si](C)(C)C(C)(C)C)=C1OC
InChIInChI=1S/C26H40O6Si/c1-11-12-13-14-20(32-33(9,10)26(5,6)7)16-21(27)17(2)15-18(3)23(28)22-24(30-8)19(4)31-25(22)29/h11-14,17-18,20H,4,15-16H2,1-3,5-10H3/b12-11+,14-13+/t17-,18+,20?/m0/s1
InChIKeyGRAFQPMZVDYWPC-MNMVLAQXSA-N
XLogP5.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
CID 11544716
(2R,4S,6E,8E,10E)-1-(4-hydroxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
CID 155903263
4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2-methyl-2H-furan-5-one
CID 11337994
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione
CID 134973760
(6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-3-methyldodeca-6,8,10-triene-1,5-dione
CID 169026784
1-(4-Methoxy-5-methylidene-2-oxofuran-3-yl)-3-methyldodeca-6,8,10-triene-1,5-dione
CID 169783358
[(3S,4S,5R,6Z,8R,9S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-5,7,9-trimethyl-10,16-dioxo-14-(2-oxopropyl)heptadeca-1,6-dien-8-yl] hept-6-enoate
CID 173570063
methyl 2-[(1R,3R)-3,7-dimethyl-1-trimethylsilyloxyoct-6-enyl]-5-oxocyclopentene-1-carboxylate
CID 9999009
methyl 2-[(1R,3S)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate
CID 10314201
methyl 2-[(1R,3R)-3-methyl-1-trimethylsilyloxyhex-5-enyl]-5-oxocyclopentene-1-carboxylate
CID 10980273
4-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-3-methoxy-2H-furan-5-one
CID 11360594
3-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-3-ene-1-carbonyl]-4-methoxy-5-methylidenefuran-2-one
CID 11463079

Frequently Asked Questions

What is the IUPAC name of (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione?
The IUPAC name of (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione (CID 11712644) is (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione.
What is the SMILES notation for (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione?
The canonical SMILES for (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione is C=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)CC(/C=C/C=C/C)O[Si](C)(C)C(C)(C)C)=C1OC.
What is the InChIKey of (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione?
The InChIKey is GRAFQPMZVDYWPC-MNMVLAQXSA-N. The full InChI is InChI=1S/C26H40O6Si/c1-11-12-13-14-20(32-33(9,10)26(5,6)7)16-21(27)17(2)15-18(3)23(28)22-24(30-8)19(4)31-25(22)29/h11-14,17-18,20H,4,15-16H2,1-3,5-10H3/b12-11+,14-13+/t17-,18+,20?/m0/s1.
What are the key properties of (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione?
(2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione has a molecular weight of 476.69 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-2,4-dimethyldodeca-8,10-diene-1,5-dione is sourced from PubChem (CID 11712644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).