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

C25H44O7Si — CID 66937941

IUPAC[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)/C=C/[C@H](C)[C@@H](/C(C)=C/CO)OC(=O)C1
InChIInChI=1S/C25H44O7Si/c1-8-33(9-2,10-3)32-21-13-15-25(7,29)22(30-20(6)27)12-11-18(4)24(19(5)14-16-26)31-23(28)17-21/h11-12,14,18,21-22,24,26,29H,8-10,13,15-17H2,1-7H3/b12-11+,19-14+/t18-,21+,22+,24-,25+/m0/s1
InChIKeyHJZIBTQZCKFTII-FFMOCXGVSA-N
MW484.71 g/mol
LogP4.29
Rot. Bonds8

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

[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 66937941) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID66937941
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)/C=C/[C@H](C)[C@@H](/C(C)=C/CO)OC(=O)C1
InChIInChI=1S/C25H44O7Si/c1-8-33(9-2,10-3)32-21-13-15-25(7,29)22(30-20(6)27)12-11-18(4)24(19(5)14-16-26)31-23(28)17-21/h11-12,14,18,21-22,24,26,29H,8-10,13,15-17H2,1-7H3/b12-11+,19-14+/t18-,21+,22+,24-,25+/m0/s1
InChIKeyHJZIBTQZCKFTII-FFMOCXGVSA-N
XLogP4.29
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 66937941) is [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CC[Si](CC)(CC)O[C@@H]1CC[C@@](C)(O)[C@H](OC(C)=O)/C=C/[C@H](C)[C@@H](/C(C)=C/CO)OC(=O)C1.
What is the InChIKey of [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is HJZIBTQZCKFTII-FFMOCXGVSA-N. The full InChI is InChI=1S/C25H44O7Si/c1-8-33(9-2,10-3)32-21-13-15-25(7,29)22(30-20(6)27)12-11-18(4)24(19(5)14-16-26)31-23(28)17-21/h11-12,14,18,21-22,24,26,29H,8-10,13,15-17H2,1-7H3/b12-11+,19-14+/t18-,21+,22+,24-,25+/m0/s1.
What are the key properties of [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 484.71 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7R,10R)-7-hydroxy-2-[(E)-4-hydroxybut-2-en-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 66937941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).