(3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol

C16H29BrO5 — CID 134866658

IUPAC(3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol
SMILESCCCCCCC[C@@H](OCOCCOC)[C@@H](O)[C@H](O)C#CBr
InChIInChI=1S/C16H29BrO5/c1-3-4-5-6-7-8-15(16(19)14(18)9-10-17)22-13-21-12-11-20-2/h14-16,18-19H,3-8,11-13H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyASQQOSPCMWRLPA-OAGGEKHMSA-N
MW381.31 g/mol
LogP2.43
Rot. Bonds14

About (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol

(3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol (PubChem CID 134866658) has the molecular formula C16H29BrO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol
PubChem CID134866658
Molecular FormulaC16H29BrO5
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Name(3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol
SMILESCCCCCCC[C@@H](OCOCCOC)[C@@H](O)[C@H](O)C#CBr
InChIInChI=1S/C16H29BrO5/c1-3-4-5-6-7-8-15(16(19)14(18)9-10-17)22-13-21-12-11-20-2/h14-16,18-19H,3-8,11-13H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyASQQOSPCMWRLPA-OAGGEKHMSA-N
XLogP2.43
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol?
The IUPAC name of (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol (CID 134866658) is (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol?
The canonical SMILES for (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol is CCCCCCC[C@@H](OCOCCOC)[C@@H](O)[C@H](O)C#CBr.
What is the InChIKey of (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol?
The InChIKey is ASQQOSPCMWRLPA-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H29BrO5/c1-3-4-5-6-7-8-15(16(19)14(18)9-10-17)22-13-21-12-11-20-2/h14-16,18-19H,3-8,11-13H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol?
(3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol has a molecular weight of 381.31 g/mol, XLogP of 2.43, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-1-bromo-5-(2-methoxyethoxymethoxy)dodec-1-yne-3,4-diol is sourced from PubChem (CID 134866658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).