(1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene

C15H16Br2O3 — CID 162841720

IUPAC(1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene
SMILESC[C@@H]1O[C@@H]1[C@H]1C[C@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@H]21
InChIInChI=1S/C15H16Br2O3/c1-7-12(18-7)9-6-10(9)13-15-14(20-13)11(17)5-8(19-15)3-2-4-16/h3-4,7-10,12-13,15H,5-6H2,1H3/t2?,7-,8+,9-,10+,12-,13-,15-/m0/s1
InChIKeyWXWHMKSLXWIAKN-MIXFBPNTSA-N
MW404.10 g/mol
LogP3.64
Rot. Bonds3

About (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene

(1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene (PubChem CID 162841720) has the molecular formula C15H16Br2O3 and a molecular weight of 404.10 g/mol. Its IUPAC name is (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene.

Molecular Properties

Compound Name(1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene
PubChem CID162841720
Molecular FormulaC15H16Br2O3
Molecular Weight404.10 g/mol
Exact Mass401.95
IUPAC Name(1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene
SMILESC[C@@H]1O[C@@H]1[C@H]1C[C@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@H]21
InChIInChI=1S/C15H16Br2O3/c1-7-12(18-7)9-6-10(9)13-15-14(20-13)11(17)5-8(19-15)3-2-4-16/h3-4,7-10,12-13,15H,5-6H2,1H3/t2?,7-,8+,9-,10+,12-,13-,15-/m0/s1
InChIKeyWXWHMKSLXWIAKN-MIXFBPNTSA-N
XLogP3.64
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.10
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene?
The IUPAC name of (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene (CID 162841720) is (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene.
What is the SMILES notation for (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene?
The canonical SMILES for (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene is C[C@@H]1O[C@@H]1[C@H]1C[C@H]1[C@@H]1OC2=C(Br)C[C@@H](C=C=CBr)O[C@H]21.
What is the InChIKey of (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene?
The InChIKey is WXWHMKSLXWIAKN-MIXFBPNTSA-N. The full InChI is InChI=1S/C15H16Br2O3/c1-7-12(18-7)9-6-10(9)13-15-14(20-13)11(17)5-8(19-15)3-2-4-16/h3-4,7-10,12-13,15H,5-6H2,1H3/t2?,7-,8+,9-,10+,12-,13-,15-/m0/s1.
What are the key properties of (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene?
(1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene has a molecular weight of 404.10 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8S)-5-bromo-3-(3-bromopropa-1,2-dienyl)-8-[(1R,2S)-2-[(2R,3S)-3-methyloxiran-2-yl]cyclopropyl]-2,7-dioxabicyclo[4.2.0]oct-5-ene is sourced from PubChem (CID 162841720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).