(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol

C23H31IO2Si — CID 155931189

IUPAC(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol
SMILESCC(C)(C)[Si](OCC[C@@H](O)CC/C=C/I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31IO2Si/c1-23(2,3)27(21-13-6-4-7-14-21,22-15-8-5-9-16-22)26-19-17-20(25)12-10-11-18-24/h4-9,11,13-16,18,20,25H,10,12,17,19H2,1-3H3/b18-11+/t20-/m0/s1
InChIKeyDDNLFXQMOBNECV-OBXYEHHASA-N
MW494.49 g/mol
LogP5.04
Rot. Bonds9

About (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol

(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol (PubChem CID 155931189) has the molecular formula C23H31IO2Si and a molecular weight of 494.49 g/mol. Its IUPAC name is (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol
PubChem CID155931189
Molecular FormulaC23H31IO2Si
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Name(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol
SMILESCC(C)(C)[Si](OCC[C@@H](O)CC/C=C/I)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31IO2Si/c1-23(2,3)27(21-13-6-4-7-14-21,22-15-8-5-9-16-22)26-19-17-20(25)12-10-11-18-24/h4-9,11,13-16,18,20,25H,10,12,17,19H2,1-3H3/b18-11+/t20-/m0/s1
InChIKeyDDNLFXQMOBNECV-OBXYEHHASA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
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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Related Compounds

(3R)-1-[tert-butyl(diphenyl)silyl]oxytetradecan-3-ol
CID 10096198
(3R)-1-[tert-butyl(diphenyl)silyl]oxyhex-5-yn-3-ol
CID 23624368
methyl (E,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyhept-2-enoate
CID 10835513
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(3R,6E,10E)-1-[tert-butyl(diphenyl)silyl]oxy-13-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]trideca-6,10-dien-3-ol
CID 11814564
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2S)-2-methyloxiran-2-yl]butan-2-ol
CID 11090300
(3S)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhexan-3-ol
CID 11546522
tert-butyl-[(E)-6-iodohex-3-enoxy]-diphenylsilane
CID 11016054
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
tert-butyl-(3,3-dimethoxypropoxy)-diphenylsilane
CID 11142897
(3R,5R)-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hept-6-yn-3-ol
CID 11342574

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol?
The IUPAC name of (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol (CID 155931189) is (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol.
What is the SMILES notation for (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol?
The canonical SMILES for (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol is CC(C)(C)[Si](OCC[C@@H](O)CC/C=C/I)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol?
The InChIKey is DDNLFXQMOBNECV-OBXYEHHASA-N. The full InChI is InChI=1S/C23H31IO2Si/c1-23(2,3)27(21-13-6-4-7-14-21,22-15-8-5-9-16-22)26-19-17-20(25)12-10-11-18-24/h4-9,11,13-16,18,20,25H,10,12,17,19H2,1-3H3/b18-11+/t20-/m0/s1.
What are the key properties of (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol?
(E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol has a molecular weight of 494.49 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-[tert-butyl(diphenyl)silyl]oxy-7-iodohept-6-en-3-ol is sourced from PubChem (CID 155931189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).