(4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one

C28H53IO5Si2 — CID 158323971

IUPAC(4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/I)[C@@H](C)/C=C/[C@@H]1O
InChIInChI=1S/C28H53IO5Si2/c1-12-36(13-2,14-3)34-28(9)18-17-23(33-35(10,11)27(6,7)8)19-25(31)32-26(22(5)20-29)21(4)15-16-24(28)30/h15-16,20-21,23-24,26,30H,12-14,17-19H2,1-11H3/b16-15+,22-20+/t21-,23+,24-,26-,28-/m0/s1
InChIKeyGPEJZNCISHCSSY-MRPFLKNGSA-N
MW652.80 g/mol
LogP8.15
Rot. Bonds8

About (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one

(4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one (PubChem CID 158323971) has the molecular formula C28H53IO5Si2 and a molecular weight of 652.80 g/mol. Its IUPAC name is (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one
PubChem CID158323971
Molecular FormulaC28H53IO5Si2
Molecular Weight652.80 g/mol
Exact Mass652.25
IUPAC Name(4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/I)[C@@H](C)/C=C/[C@@H]1O
InChIInChI=1S/C28H53IO5Si2/c1-12-36(13-2,14-3)34-28(9)18-17-23(33-35(10,11)27(6,7)8)19-25(31)32-26(22(5)20-29)21(4)15-16-24(28)30/h15-16,20-21,23-24,26,30H,12-14,17-19H2,1-11H3/b16-15+,22-20+/t21-,23+,24-,26-,28-/m0/s1
InChIKeyGPEJZNCISHCSSY-MRPFLKNGSA-N
XLogP8.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 58.15
H-Bond Donors ≤ 51
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 (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one (CID 158323971) is (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one is CC[Si](CC)(CC)O[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/I)[C@@H](C)/C=C/[C@@H]1O.
What is the InChIKey of (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The InChIKey is GPEJZNCISHCSSY-MRPFLKNGSA-N. The full InChI is InChI=1S/C28H53IO5Si2/c1-12-36(13-2,14-3)34-28(9)18-17-23(33-35(10,11)27(6,7)8)19-25(31)32-26(22(5)20-29)21(4)15-16-24(28)30/h15-16,20-21,23-24,26,30H,12-14,17-19H2,1-11H3/b16-15+,22-20+/t21-,23+,24-,26-,28-/m0/s1.
What are the key properties of (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
(4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one has a molecular weight of 652.80 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-7-triethylsilyloxy-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 158323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).