[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C26H44O5Si — CID 89268790

IUPAC[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@H](C)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C26H44O5Si/c1-9-13-20(6)26-21(7)15-17-24(29-22(8)27)19(5)14-16-23(18-25(28)30-26)31-32(10-2,11-3)12-4/h9,13,15,17,19,21,23-24,26H,1,10-12,14,16,18H2,2-8H3/b17-15+,20-13+/t19-,21-,23+,24-,26+/m0/s1
InChIKeyIBAXLMFUTFOGGR-SDDOAVJBSA-N
MW464.72 g/mol
LogP6.36
Rot. Bonds8

About [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 89268790) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID89268790
Molecular FormulaC26H44O5Si
Molecular Weight464.72 g/mol
Exact Mass464.30
IUPAC Name[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@H](C)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C26H44O5Si/c1-9-13-20(6)26-21(7)15-17-24(29-22(8)27)19(5)14-16-23(18-25(28)30-26)31-32(10-2,11-3)12-4/h9,13,15,17,19,21,23-24,26H,1,10-12,14,16,18H2,2-8H3/b17-15+,20-13+/t19-,21-,23+,24-,26+/m0/s1
InChIKeyIBAXLMFUTFOGGR-SDDOAVJBSA-N
XLogP6.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 89268790) is [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@H](C)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is IBAXLMFUTFOGGR-SDDOAVJBSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-9-13-20(6)26-21(7)15-17-24(29-22(8)27)19(5)14-16-23(18-25(28)30-26)31-32(10-2,11-3)12-4/h9,13,15,17,19,21,23-24,26H,1,10-12,14,16,18H2,2-8H3/b17-15+,20-13+/t19-,21-,23+,24-,26+/m0/s1.
What are the key properties of [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 464.72 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7S,10R)-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 89268790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).