(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol

C13H27IO2Si — CID 102090845

IUPAC(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)CCO
InChIInChI=1S/C13H27IO2Si/c1-7-8-12(11(14)9-10-15)16-17(5,6)13(2,3)4/h7,11-12,15H,1,8-10H2,2-6H3/t11-,12+/m0/s1
InChIKeyTXSYFMCDSZSYHZ-NWDGAFQWSA-N
MW370.35 g/mol
LogP4.14
Rot. Bonds7

About (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol

(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol (PubChem CID 102090845) has the molecular formula C13H27IO2Si and a molecular weight of 370.35 g/mol. Its IUPAC name is (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol.

Molecular Properties

Compound Name(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol
PubChem CID102090845
Molecular FormulaC13H27IO2Si
Molecular Weight370.35 g/mol
Exact Mass370.08
IUPAC Name(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)CCO
InChIInChI=1S/C13H27IO2Si/c1-7-8-12(11(14)9-10-15)16-17(5,6)13(2,3)4/h7,11-12,15H,1,8-10H2,2-6H3/t11-,12+/m0/s1
InChIKeyTXSYFMCDSZSYHZ-NWDGAFQWSA-N
XLogP4.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S,3R)-2-iodohex-5-en-3-yl]oxy-dimethylsilane
CID 102090847
(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963
tert-butyl-[1-[tert-butyl(dimethyl)silyl]oxybut-3-enoxy]-dimethylsilane
CID 101029883
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhex-5-en-1-ol
CID 10515260
[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol
CID 102186252
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-yn-1-ol
CID 91868233
tert-butyl-[(6R,7S)-7-iodododecan-6-yl]oxy-dimethylsilane
CID 15315171
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
(3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 10900101
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol?
The IUPAC name of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol (CID 102090845) is (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol.
What is the SMILES notation for (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol?
The canonical SMILES for (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](I)CCO.
What is the InChIKey of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol?
The InChIKey is TXSYFMCDSZSYHZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H27IO2Si/c1-7-8-12(11(14)9-10-15)16-17(5,6)13(2,3)4/h7,11-12,15H,1,8-10H2,2-6H3/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol?
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol has a molecular weight of 370.35 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-iodohept-6-en-1-ol is sourced from PubChem (CID 102090845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).