(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol

C20H37IO2Si — CID 134953226

IUPAC(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O)/C(C)=C/I
InChIInChI=1S/C20H37IO2Si/c1-10-12-18(23-24(8,9)20(5,6)7)15(3)13-17(11-2)19(22)16(4)14-21/h10,13-14,17-19,22H,1,11-12H2,2-9H3/b15-13+,16-14+/t17-,18-,19-/m0/s1
InChIKeyOTNRLNHQEQOWJW-FPPKPYSGSA-N
MW464.50 g/mol
LogP6.63
Rot. Bonds9

About (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol

(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol (PubChem CID 134953226) has the molecular formula C20H37IO2Si and a molecular weight of 464.50 g/mol. Its IUPAC name is (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol.

Molecular Properties

Compound Name(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
PubChem CID134953226
Molecular FormulaC20H37IO2Si
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O)/C(C)=C/I
InChIInChI=1S/C20H37IO2Si/c1-10-12-18(23-24(8,9)20(5,6)7)15(3)13-17(11-2)19(22)16(4)14-21/h10,13-14,17-19,22H,1,11-12H2,2-9H3/b15-13+,16-14+/t17-,18-,19-/m0/s1
InChIKeyOTNRLNHQEQOWJW-FPPKPYSGSA-N
XLogP6.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 56.63
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol?
The IUPAC name of (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol (CID 134953226) is (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol.
What is the SMILES notation for (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol?
The canonical SMILES for (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol is C=CC[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](CC)[C@@H](O)/C(C)=C/I.
What is the InChIKey of (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol?
The InChIKey is OTNRLNHQEQOWJW-FPPKPYSGSA-N. The full InChI is InChI=1S/C20H37IO2Si/c1-10-12-18(23-24(8,9)20(5,6)7)15(3)13-17(11-2)19(22)16(4)14-21/h10,13-14,17-19,22H,1,11-12H2,2-9H3/b15-13+,16-14+/t17-,18-,19-/m0/s1.
What are the key properties of (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol?
(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol has a molecular weight of 464.50 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol is sourced from PubChem (CID 134953226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).