(E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol

C15H31IO3Si — CID 102141087

IUPAC(E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol
SMILESC/C(=C\I)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)[C@H](C)O
InChIInChI=1S/C15H31IO3Si/c1-10(9-16)14(11(2)13(18)12(3)17)19-20(7,8)15(4,5)6/h9,11-14,17-18H,1-8H3/b10-9+/t11-,12-,13+,14+/m0/s1
InChIKeyQJOVXXPUGMQTEF-UTBLTCPOSA-N
MW414.40 g/mol
LogP4.09
Rot. Bonds6

About (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol

(E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol (PubChem CID 102141087) has the molecular formula C15H31IO3Si and a molecular weight of 414.40 g/mol. Its IUPAC name is (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol.

Molecular Properties

Compound Name(E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol
PubChem CID102141087
Molecular FormulaC15H31IO3Si
Molecular Weight414.40 g/mol
Exact Mass414.11
IUPAC Name(E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol
SMILESC/C(=C\I)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)[C@H](C)O
InChIInChI=1S/C15H31IO3Si/c1-10(9-16)14(11(2)13(18)12(3)17)19-20(7,8)15(4,5)6/h9,11-14,17-18H,1-8H3/b10-9+/t11-,12-,13+,14+/m0/s1
InChIKeyQJOVXXPUGMQTEF-UTBLTCPOSA-N
XLogP4.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol?
The IUPAC name of (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol (CID 102141087) is (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol.
What is the SMILES notation for (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol?
The canonical SMILES for (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol is C/C(=C\I)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O)[C@H](C)O.
What is the InChIKey of (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol?
The InChIKey is QJOVXXPUGMQTEF-UTBLTCPOSA-N. The full InChI is InChI=1S/C15H31IO3Si/c1-10(9-16)14(11(2)13(18)12(3)17)19-20(7,8)15(4,5)6/h9,11-14,17-18H,1-8H3/b10-9+/t11-,12-,13+,14+/m0/s1.
What are the key properties of (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol?
(E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol has a molecular weight of 414.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-7-iodo-4,6-dimethylhept-6-ene-2,3-diol is sourced from PubChem (CID 102141087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).