3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one

C26H42O5Si — CID 11648334

IUPAC3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)C(O)/C=C/C=C/C=C/C)=C1OC
InChIInChI=1S/C26H42O5Si/c1-11-12-13-14-15-16-21(27)18(2)17-19(3)23(31-32(9,10)26(5,6)7)22-24(29-8)20(4)30-25(22)28/h11-16,18-19,21,23,27H,4,17H2,1-3,5-10H3/b12-11+,14-13+,16-15+/t18-,19+,21?,23?/m0/s1
InChIKeySOQUGXDXPDSYJE-VKLYFGRZSA-N
MW462.70 g/mol
LogP6.06
Rot. Bonds11

About 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one

3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one (PubChem CID 11648334) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one
PubChem CID11648334
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C(O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)C(O)/C=C/C=C/C=C/C)=C1OC
InChIInChI=1S/C26H42O5Si/c1-11-12-13-14-15-16-21(27)18(2)17-19(3)23(31-32(9,10)26(5,6)7)22-24(29-8)20(4)30-25(22)28/h11-16,18-19,21,23,27H,4,17H2,1-3,5-10H3/b12-11+,14-13+,16-15+/t18-,19+,21?,23?/m0/s1
InChIKeySOQUGXDXPDSYJE-VKLYFGRZSA-N
XLogP6.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The IUPAC name of 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one (CID 11648334) is 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one is C=C1OC(=O)C(C(O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@H](C)C(O)/C=C/C=C/C=C/C)=C1OC.
What is the InChIKey of 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one?
The InChIKey is SOQUGXDXPDSYJE-VKLYFGRZSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-11-12-13-14-15-16-21(27)18(2)17-19(3)23(31-32(9,10)26(5,6)7)22-24(29-8)20(4)30-25(22)28/h11-16,18-19,21,23,27H,4,17H2,1-3,5-10H3/b12-11+,14-13+,16-15+/t18-,19+,21?,23?/m0/s1.
What are the key properties of 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one?
3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one has a molecular weight of 462.70 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,6E,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyldodeca-6,8,10-trienyl]-4-methoxy-5-methylidenefuran-2-one is sourced from PubChem (CID 11648334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).