(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol

C25H51IO4Si — CID 151989762

IUPAC(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](O)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H51IO4Si/c1-12-21(30-31(10,11)25(5,6)7)17-23(28-8)18(2)13-14-22(27)20(4)24(29-9)19(3)15-16-26/h15-16,18-24,27H,12-14,17H2,1-11H3/b16-15+/t18-,19+,20-,21+,22+,23-,24+/m0/s1
InChIKeyUEKOVOPMEUOQJU-RHJQPHTHSA-N
MW570.67 g/mol
LogP7.20
Rot. Bonds15

About (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol

(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol (PubChem CID 151989762) has the molecular formula C25H51IO4Si and a molecular weight of 570.67 g/mol. Its IUPAC name is (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol.

Molecular Properties

Compound Name(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol
PubChem CID151989762
Molecular FormulaC25H51IO4Si
Molecular Weight570.67 g/mol
Exact Mass570.26
IUPAC Name(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol
SMILESCC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](O)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H51IO4Si/c1-12-21(30-31(10,11)25(5,6)7)17-23(28-8)18(2)13-14-22(27)20(4)24(29-9)19(3)15-16-26/h15-16,18-24,27H,12-14,17H2,1-11H3/b16-15+/t18-,19+,20-,21+,22+,23-,24+/m0/s1
InChIKeyUEKOVOPMEUOQJU-RHJQPHTHSA-N
XLogP7.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol?
The IUPAC name of (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol (CID 151989762) is (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol.
What is the SMILES notation for (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol?
The canonical SMILES for (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol is CC[C@H](C[C@H](OC)[C@@H](C)CC[C@@H](O)[C@H](C)[C@H](OC)[C@H](C)/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol?
The InChIKey is UEKOVOPMEUOQJU-RHJQPHTHSA-N. The full InChI is InChI=1S/C25H51IO4Si/c1-12-21(30-31(10,11)25(5,6)7)17-23(28-8)18(2)13-14-22(27)20(4)24(29-9)19(3)15-16-26/h15-16,18-24,27H,12-14,17H2,1-11H3/b16-15+/t18-,19+,20-,21+,22+,23-,24+/m0/s1.
What are the key properties of (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol?
(E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol has a molecular weight of 570.67 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,5S,6R,9S,10S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-1-iodo-4,10-dimethoxy-3,5,9-trimethyltetradec-1-en-6-ol is sourced from PubChem (CID 151989762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).