(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol

C20H42O4Si — CID 138967169

IUPAC(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol
SMILESC=CC[C@H](O)[C@H](C[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C20H42O4Si/c1-9-11-12-14-17(24-25(7,8)20(3,4)5)15-19(23-16-22-6)18(21)13-10-2/h10,17-19,21H,2,9,11-16H2,1,3-8H3/t17-,18+,19+/m1/s1
InChIKeyQQAQNOFADOXXME-QYZOEREBSA-N
MW374.64 g/mol
LogP5.27
Rot. Bonds14

About (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol

(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol (PubChem CID 138967169) has the molecular formula C20H42O4Si and a molecular weight of 374.64 g/mol. Its IUPAC name is (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol.

Molecular Properties

Compound Name(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol
PubChem CID138967169
Molecular FormulaC20H42O4Si
Molecular Weight374.64 g/mol
Exact Mass374.29
IUPAC Name(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol
SMILESC=CC[C@H](O)[C@H](C[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C)OCOC
InChIInChI=1S/C20H42O4Si/c1-9-11-12-14-17(24-25(7,8)20(3,4)5)15-19(23-16-22-6)18(21)13-10-2/h10,17-19,21H,2,9,11-16H2,1,3-8H3/t17-,18+,19+/m1/s1
InChIKeyQQAQNOFADOXXME-QYZOEREBSA-N
XLogP5.27
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol?
The IUPAC name of (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol (CID 138967169) is (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol.
What is the SMILES notation for (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol?
The canonical SMILES for (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol is C=CC[C@H](O)[C@H](C[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C)OCOC.
What is the InChIKey of (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol?
The InChIKey is QQAQNOFADOXXME-QYZOEREBSA-N. The full InChI is InChI=1S/C20H42O4Si/c1-9-11-12-14-17(24-25(7,8)20(3,4)5)15-19(23-16-22-6)18(21)13-10-2/h10,17-19,21H,2,9,11-16H2,1,3-8H3/t17-,18+,19+/m1/s1.
What are the key properties of (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol?
(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol has a molecular weight of 374.64 g/mol, XLogP of 5.27, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol is sourced from PubChem (CID 138967169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).