(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine

C15H18BrClO2 — CID 163110004

IUPAC(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine
SMILESC#C/C=C\C[C@H]1OO/C(C(Br)CC)=C\C=C/C[C@H]1Cl
InChIInChI=1S/C15H18BrClO2/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-19-15)12(16)4-2/h1,5-8,10,12-13,15H,4,9,11H2,2H3/b6-5-,8-7-,14-10-/t12?,13-,15-/m1/s1
InChIKeyJEGPDVKNFYNXOP-IZFDYKRZSA-N
MW345.66 g/mol
LogP4.51
Rot. Bonds4

About (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine

(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine (PubChem CID 163110004) has the molecular formula C15H18BrClO2 and a molecular weight of 345.66 g/mol. Its IUPAC name is (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine.

Molecular Properties

Compound Name(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine
PubChem CID163110004
Molecular FormulaC15H18BrClO2
Molecular Weight345.66 g/mol
Exact Mass344.02
IUPAC Name(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine
SMILESC#C/C=C\C[C@H]1OO/C(C(Br)CC)=C\C=C/C[C@H]1Cl
InChIInChI=1S/C15H18BrClO2/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-19-15)12(16)4-2/h1,5-8,10,12-13,15H,4,9,11H2,2H3/b6-5-,8-7-,14-10-/t12?,13-,15-/m1/s1
InChIKeyJEGPDVKNFYNXOP-IZFDYKRZSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine?
The IUPAC name of (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine (CID 163110004) is (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine.
What is the SMILES notation for (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine?
The canonical SMILES for (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine is C#C/C=C\C[C@H]1OO/C(C(Br)CC)=C\C=C/C[C@H]1Cl.
What is the InChIKey of (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine?
The InChIKey is JEGPDVKNFYNXOP-IZFDYKRZSA-N. The full InChI is InChI=1S/C15H18BrClO2/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-19-15)12(16)4-2/h1,5-8,10,12-13,15H,4,9,11H2,2H3/b6-5-,8-7-,14-10-/t12?,13-,15-/m1/s1.
What are the key properties of (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine?
(3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine has a molecular weight of 345.66 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6Z,8Z)-9-(1-bromopropyl)-4-chloro-3-[(Z)-pent-2-en-4-ynyl]-4,5-dihydro-3H-dioxonine is sourced from PubChem (CID 163110004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).