(2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine

C15H20BrClO — CID 11131368

IUPAC(2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine
SMILESC#C/C=C/C[C@@H]1O[C@H]([C@H](Br)CC)C/C=C\C[C@@H]1Cl
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m1/s1
InChIKeyBWALZYVILRSXNY-MVHNAPEUSA-N
MW331.68 g/mol
LogP4.45
Rot. Bonds4

About (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine

(2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine (PubChem CID 11131368) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name(2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID11131368
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name(2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine
SMILESC#C/C=C/C[C@@H]1O[C@H]([C@H](Br)CC)C/C=C\C[C@@H]1Cl
InChIInChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m1/s1
InChIKeyBWALZYVILRSXNY-MVHNAPEUSA-N
XLogP4.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine?
The IUPAC name of (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine (CID 11131368) is (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine.
What is the SMILES notation for (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine?
The canonical SMILES for (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine is C#C/C=C/C[C@@H]1O[C@H]([C@H](Br)CC)C/C=C\C[C@@H]1Cl.
What is the InChIKey of (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine?
The InChIKey is BWALZYVILRSXNY-MVHNAPEUSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/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,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine?
(2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine has a molecular weight of 331.68 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine is sourced from PubChem (CID 11131368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).