(E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one

C18H35IO2Si — CID 102492764

IUPAC(E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one
SMILESCC(=O)[C@H](C)CCC(O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)I
InChIInChI=1S/C18H35IO2Si/c1-13(16(4)20)10-11-17(14(2)12-15(3)19)21-22(8,9)18(5,6)7/h12-14,17H,10-11H2,1-9H3/b15-12+/t13-,14+,17?/m1/s1
InChIKeyHPQUCRJTNBPJRO-ZYOYNQLRSA-N
MW438.47 g/mol
LogP6.36
Rot. Bonds8

About (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one

(E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one (PubChem CID 102492764) has the molecular formula C18H35IO2Si and a molecular weight of 438.47 g/mol. Its IUPAC name is (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one.

Molecular Properties

Compound Name(E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one
PubChem CID102492764
Molecular FormulaC18H35IO2Si
Molecular Weight438.47 g/mol
Exact Mass438.15
IUPAC Name(E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one
SMILESCC(=O)[C@H](C)CCC(O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)I
InChIInChI=1S/C18H35IO2Si/c1-13(16(4)20)10-11-17(14(2)12-15(3)19)21-22(8,9)18(5,6)7/h12-14,17H,10-11H2,1-9H3/b15-12+/t13-,14+,17?/m1/s1
InChIKeyHPQUCRJTNBPJRO-ZYOYNQLRSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one?
The IUPAC name of (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one (CID 102492764) is (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one.
What is the SMILES notation for (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one?
The canonical SMILES for (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one is CC(=O)[C@H](C)CCC(O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)I.
What is the InChIKey of (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one?
The InChIKey is HPQUCRJTNBPJRO-ZYOYNQLRSA-N. The full InChI is InChI=1S/C18H35IO2Si/c1-13(16(4)20)10-11-17(14(2)12-15(3)19)21-22(8,9)18(5,6)7/h12-14,17H,10-11H2,1-9H3/b15-12+/t13-,14+,17?/m1/s1.
What are the key properties of (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one?
(E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one has a molecular weight of 438.47 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3,7-dimethyldec-8-en-2-one is sourced from PubChem (CID 102492764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).