(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine

C15H20BrClO — CID 163002831

IUPAC(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine
SMILESC#C/C=C\C[C@@H]1O[C@@H](CC)[C@H](Br)C/C=C\C[C@H]1Cl
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)10-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15+/m1/s1
InChIKeyXNLVYZURWKMAIT-WZXPDODCSA-N
MW331.68 g/mol
LogP4.45
Rot. Bonds3

About (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine

(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine (PubChem CID 163002831) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine.

Molecular Properties

Compound Name(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine
PubChem CID163002831
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine
SMILESC#C/C=C\C[C@@H]1O[C@@H](CC)[C@H](Br)C/C=C\C[C@H]1Cl
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)10-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15+/m1/s1
InChIKeyXNLVYZURWKMAIT-WZXPDODCSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine?
The IUPAC name of (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine (CID 163002831) is (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine.
What is the SMILES notation for (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine?
The canonical SMILES for (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine is C#C/C=C\C[C@@H]1O[C@@H](CC)[C@H](Br)C/C=C\C[C@H]1Cl.
What is the InChIKey of (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine?
The InChIKey is XNLVYZURWKMAIT-WZXPDODCSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)10-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15+/m1/s1.
What are the key properties of (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine?
(2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine has a molecular weight of 331.68 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5Z,8R,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine is sourced from PubChem (CID 163002831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).