(2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane

C15H19Br2ClO — CID 11069616

IUPAC(2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane
SMILESC#C/C=C/C[C@@H]1O[C@H](C/C=C(/Br)CC)[C@H](Br)C[C@@H]1Cl
InChIInChI=1S/C15H19Br2ClO/c1-3-5-6-7-15-13(18)10-12(17)14(19-15)9-8-11(16)4-2/h1,5-6,8,12-15H,4,7,9-10H2,2H3/b6-5+,11-8+/t12-,13+,14-,15+/m1/s1
InChIKeyNZHWXNQBZKBACG-YYTOSCLJSA-N
MW410.58 g/mol
LogP5.17
Rot. Bonds5

About (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane

(2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane (PubChem CID 11069616) has the molecular formula C15H19Br2ClO and a molecular weight of 410.58 g/mol. Its IUPAC name is (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane.

Molecular Properties

Compound Name(2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane
PubChem CID11069616
Molecular FormulaC15H19Br2ClO
Molecular Weight410.58 g/mol
Exact Mass407.95
IUPAC Name(2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane
SMILESC#C/C=C/C[C@@H]1O[C@H](C/C=C(/Br)CC)[C@H](Br)C[C@@H]1Cl
InChIInChI=1S/C15H19Br2ClO/c1-3-5-6-7-15-13(18)10-12(17)14(19-15)9-8-11(16)4-2/h1,5-6,8,12-15H,4,7,9-10H2,2H3/b6-5+,11-8+/t12-,13+,14-,15+/m1/s1
InChIKeyNZHWXNQBZKBACG-YYTOSCLJSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane?
The IUPAC name of (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane (CID 11069616) is (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane.
What is the SMILES notation for (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane?
The canonical SMILES for (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane is C#C/C=C/C[C@@H]1O[C@H](C/C=C(/Br)CC)[C@H](Br)C[C@@H]1Cl.
What is the InChIKey of (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane?
The InChIKey is NZHWXNQBZKBACG-YYTOSCLJSA-N. The full InChI is InChI=1S/C15H19Br2ClO/c1-3-5-6-7-15-13(18)10-12(17)14(19-15)9-8-11(16)4-2/h1,5-6,8,12-15H,4,7,9-10H2,2H3/b6-5+,11-8+/t12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane?
(2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane has a molecular weight of 410.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-3-bromo-2-[(E)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane is sourced from PubChem (CID 11069616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).