(1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol

C8H11BrO2 — CID 11378987

IUPAC(1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol
SMILESC[C@@]1([C@H](O)/C=C/C=C\Br)CO1
InChIInChI=1S/C8H11BrO2/c1-8(6-11-8)7(10)4-2-3-5-9/h2-5,7,10H,6H2,1H3/b4-2+,5-3-/t7-,8+/m1/s1
InChIKeyCKTRPMBLYWPBMG-PZNXXSMOSA-N
MW219.08 g/mol
LogP1.60
Rot. Bonds3

About (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol

(1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol (PubChem CID 11378987) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol.

Molecular Properties

Compound Name(1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol
PubChem CID11378987
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name(1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol
SMILESC[C@@]1([C@H](O)/C=C/C=C\Br)CO1
InChIInChI=1S/C8H11BrO2/c1-8(6-11-8)7(10)4-2-3-5-9/h2-5,7,10H,6H2,1H3/b4-2+,5-3-/t7-,8+/m1/s1
InChIKeyCKTRPMBLYWPBMG-PZNXXSMOSA-N
XLogP1.60
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol?
The IUPAC name of (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol (CID 11378987) is (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol.
What is the SMILES notation for (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol?
The canonical SMILES for (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol is C[C@@]1([C@H](O)/C=C/C=C\Br)CO1.
What is the InChIKey of (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol?
The InChIKey is CKTRPMBLYWPBMG-PZNXXSMOSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-8(6-11-8)7(10)4-2-3-5-9/h2-5,7,10H,6H2,1H3/b4-2+,5-3-/t7-,8+/m1/s1.
What are the key properties of (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol?
(1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol has a molecular weight of 219.08 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4Z)-5-bromo-1-[(2S)-2-methyloxiran-2-yl]penta-2,4-dien-1-ol is sourced from PubChem (CID 11378987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).