(2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol

C29H58F2O4Si2 — CID 102166928

IUPAC(2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC(O)C(F)(F)/C=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58F2O4Si2/c1-15-16-18-22(2)26(33-10)23(3)24(35-37(13,14)28(7,8)9)21-25(32)29(30,31)19-17-20-34-36(11,12)27(4,5)6/h15-17,19,22-26,32H,18,20-21H2,1-14H3/b16-15+,19-17-/t22-,23-,24+,25?,26+/m0/s1
InChIKeyFMIMGRJRNSCZFK-JHYZHVMDSA-N
MW564.95 g/mol
LogP8.59
Rot. Bonds15

About (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol

(2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol (PubChem CID 102166928) has the molecular formula C29H58F2O4Si2 and a molecular weight of 564.95 g/mol. Its IUPAC name is (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol.

Molecular Properties

Compound Name(2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol
PubChem CID102166928
Molecular FormulaC29H58F2O4Si2
Molecular Weight564.95 g/mol
Exact Mass564.38
IUPAC Name(2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC(O)C(F)(F)/C=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H58F2O4Si2/c1-15-16-18-22(2)26(33-10)23(3)24(35-37(13,14)28(7,8)9)21-25(32)29(30,31)19-17-20-34-36(11,12)27(4,5)6/h15-17,19,22-26,32H,18,20-21H2,1-14H3/b16-15+,19-17-/t22-,23-,24+,25?,26+/m0/s1
InChIKeyFMIMGRJRNSCZFK-JHYZHVMDSA-N
XLogP8.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.95
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol?
The IUPAC name of (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol (CID 102166928) is (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol.
What is the SMILES notation for (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol?
The canonical SMILES for (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC(O)C(F)(F)/C=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol?
The InChIKey is FMIMGRJRNSCZFK-JHYZHVMDSA-N. The full InChI is InChI=1S/C29H58F2O4Si2/c1-15-16-18-22(2)26(33-10)23(3)24(35-37(13,14)28(7,8)9)21-25(32)29(30,31)19-17-20-34-36(11,12)27(4,5)6/h15-17,19,22-26,32H,18,20-21H2,1-14H3/b16-15+,19-17-/t22-,23-,24+,25?,26+/m0/s1.
What are the key properties of (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol?
(2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol has a molecular weight of 564.95 g/mol, XLogP of 8.59, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7R,8R,9R,10S,12E)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10-dimethyltetradeca-2,12-dien-5-ol is sourced from PubChem (CID 102166928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).