(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid

C21H38O5Si — CID 134962316

IUPAC(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid
SMILESCO[C@@H](/C=C/[C@](C)(/C=C/C(=O)O)O[Si](C)(C)C)/C(C)=C/CC[C@H](C)[C@@H](C)O
InChIInChI=1S/C21H38O5Si/c1-16(18(3)22)10-9-11-17(2)19(25-5)12-14-21(4,15-13-20(23)24)26-27(6,7)8/h11-16,18-19,22H,9-10H2,1-8H3,(H,23,24)/b14-12+,15-13+,17-11+/t16-,18+,19-,21+/m0/s1
InChIKeyBPASBLAFEWAAAJ-ZAGYSDORSA-N
MW398.62 g/mol
LogP4.55
Rot. Bonds12

About (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid

(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid (PubChem CID 134962316) has the molecular formula C21H38O5Si and a molecular weight of 398.62 g/mol. Its IUPAC name is (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid.

Molecular Properties

Compound Name(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid
PubChem CID134962316
Molecular FormulaC21H38O5Si
Molecular Weight398.62 g/mol
Exact Mass398.25
IUPAC Name(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid
SMILESCO[C@@H](/C=C/[C@](C)(/C=C/C(=O)O)O[Si](C)(C)C)/C(C)=C/CC[C@H](C)[C@@H](C)O
InChIInChI=1S/C21H38O5Si/c1-16(18(3)22)10-9-11-17(2)19(25-5)12-14-21(4,15-13-20(23)24)26-27(6,7)8/h11-16,18-19,22H,9-10H2,1-8H3,(H,23,24)/b14-12+,15-13+,17-11+/t16-,18+,19-,21+/m0/s1
InChIKeyBPASBLAFEWAAAJ-ZAGYSDORSA-N
XLogP4.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid?
The IUPAC name of (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid (CID 134962316) is (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid.
What is the SMILES notation for (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid?
The canonical SMILES for (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid is CO[C@@H](/C=C/[C@](C)(/C=C/C(=O)O)O[Si](C)(C)C)/C(C)=C/CC[C@H](C)[C@@H](C)O.
What is the InChIKey of (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid?
The InChIKey is BPASBLAFEWAAAJ-ZAGYSDORSA-N. The full InChI is InChI=1S/C21H38O5Si/c1-16(18(3)22)10-9-11-17(2)19(25-5)12-14-21(4,15-13-20(23)24)26-27(6,7)8/h11-16,18-19,22H,9-10H2,1-8H3,(H,23,24)/b14-12+,15-13+,17-11+/t16-,18+,19-,21+/m0/s1.
What are the key properties of (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid?
(2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid has a molecular weight of 398.62 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-trimethylsilyloxytetradeca-2,5,8-trienoic acid is sourced from PubChem (CID 134962316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).