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

C26H44O6Si — CID 59444800

IUPAC[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C26H44O6Si/c1-11-12-18(2)24-19(3)13-14-22(30-20(4)27)26(8,29)16-15-21(17-23(28)31-24)32-33(9,10)25(5,6)7/h11-14,19,21-22,24,29H,1,15-17H2,2-10H3/b14-13+,18-12+/t19-,21+,22-,24+,26+/m0/s1
InChIKeyFZTYNLPFJLXXCY-TUHWZKCZSA-N
MW480.72 g/mol
LogP5.48
Rot. Bonds5

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

[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 59444800) has the molecular formula C26H44O6Si and a molecular weight of 480.72 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID59444800
Molecular FormulaC26H44O6Si
Molecular Weight480.72 g/mol
Exact Mass480.29
IUPAC Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate
SMILESC=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C26H44O6Si/c1-11-12-18(2)24-19(3)13-14-22(30-20(4)27)26(8,29)16-15-21(17-23(28)31-24)32-33(9,10)25(5,6)7/h11-14,19,21-22,24,29H,1,15-17H2,2-10H3/b14-13+,18-12+/t19-,21+,22-,24+,26+/m0/s1
InChIKeyFZTYNLPFJLXXCY-TUHWZKCZSA-N
XLogP5.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate (CID 59444800) is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is FZTYNLPFJLXXCY-TUHWZKCZSA-N. The full InChI is InChI=1S/C26H44O6Si/c1-11-12-18(2)24-19(3)13-14-22(30-20(4)27)26(8,29)16-15-21(17-23(28)31-24)32-33(9,10)25(5,6)7/h11-14,19,21-22,24,29H,1,15-17H2,2-10H3/b14-13+,18-12+/t19-,21+,22-,24+,26+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 480.72 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 59444800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).