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

C24H41IO5Si — CID 158457691

IUPAC[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C24H41IO5Si/c1-16-10-12-20(30-31(8,9)24(5,6)7)14-22(27)29-23(18(3)15-25)17(2)11-13-21(16)28-19(4)26/h11,13,15-17,20-21,23H,10,12,14H2,1-9H3/b13-11+,18-15+/t16-,17-,20+,21-,23-/m0/s1
InChIKeyUULGSHLFUNXHCZ-PRZNWKGNSA-N
MW564.58 g/mol
LogP6.57
Rot. Bonds4

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

[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 158457691) has the molecular formula C24H41IO5Si and a molecular weight of 564.58 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID158457691
Molecular FormulaC24H41IO5Si
Molecular Weight564.58 g/mol
Exact Mass564.18
IUPAC Name[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C
InChIInChI=1S/C24H41IO5Si/c1-16-10-12-20(30-31(8,9)24(5,6)7)14-22(27)29-23(18(3)15-25)17(2)11-13-21(16)28-19(4)26/h11,13,15-17,20-21,23H,10,12,14H2,1-9H3/b13-11+,18-15+/t16-,17-,20+,21-,23-/m0/s1
InChIKeyUULGSHLFUNXHCZ-PRZNWKGNSA-N
XLogP6.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 158457691) is [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is UULGSHLFUNXHCZ-PRZNWKGNSA-N. The full InChI is InChI=1S/C24H41IO5Si/c1-16-10-12-20(30-31(8,9)24(5,6)7)14-22(27)29-23(18(3)15-25)17(2)11-13-21(16)28-19(4)26/h11,13,15-17,20-21,23H,10,12,14H2,1-9H3/b13-11+,18-15+/t16-,17-,20+,21-,23-/m0/s1.
What are the key properties of [(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6R,7S,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 564.58 g/mol, XLogP of 6.57, 4 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)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 158457691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).