(2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol

C30H60F2O4Si2 — CID 102166929

IUPAC(2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol
SMILESCO[C@@H]([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)[C@@H](C)CC=C(C)C
InChIInChI=1S/C30H60F2O4Si2/c1-22(2)17-18-23(3)27(34-11)24(4)25(36-38(14,15)29(8,9)10)21-26(33)30(31,32)19-16-20-35-37(12,13)28(5,6)7/h16-17,19,23-27,33H,18,20-21H2,1-15H3/b19-16-/t23-,24-,25+,26?,27+/m0/s1
InChIKeyINNZYNGOTOBLNL-HZPBAPPKSA-N
MW578.97 g/mol
LogP8.98
Rot. Bonds15

About (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol

(2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol (PubChem CID 102166929) has the molecular formula C30H60F2O4Si2 and a molecular weight of 578.97 g/mol. Its IUPAC name is (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol.

Molecular Properties

Compound Name(2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol
PubChem CID102166929
Molecular FormulaC30H60F2O4Si2
Molecular Weight578.97 g/mol
Exact Mass578.40
IUPAC Name(2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol
SMILESCO[C@@H]([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)[C@@H](C)CC=C(C)C
InChIInChI=1S/C30H60F2O4Si2/c1-22(2)17-18-23(3)27(34-11)24(4)25(36-38(14,15)29(8,9)10)21-26(33)30(31,32)19-16-20-35-37(12,13)28(5,6)7/h16-17,19,23-27,33H,18,20-21H2,1-15H3/b19-16-/t23-,24-,25+,26?,27+/m0/s1
InChIKeyINNZYNGOTOBLNL-HZPBAPPKSA-N
XLogP8.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 58.98
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)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-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)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol?
The IUPAC name of (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol (CID 102166929) is (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol.
What is the SMILES notation for (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol?
The canonical SMILES for (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol is CO[C@@H]([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)[C@@H](C)CC=C(C)C.
What is the InChIKey of (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol?
The InChIKey is INNZYNGOTOBLNL-HZPBAPPKSA-N. The full InChI is InChI=1S/C30H60F2O4Si2/c1-22(2)17-18-23(3)27(34-11)24(4)25(36-38(14,15)29(8,9)10)21-26(33)30(31,32)19-16-20-35-37(12,13)28(5,6)7/h16-17,19,23-27,33H,18,20-21H2,1-15H3/b19-16-/t23-,24-,25+,26?,27+/m0/s1.
What are the key properties of (2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol?
(2Z,7R,8R,9R,10S)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol has a molecular weight of 578.97 g/mol, XLogP of 8.98, 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)-1,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4-difluoro-9-methoxy-8,10,13-trimethyltetradeca-2,12-dien-5-ol is sourced from PubChem (CID 102166929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).