(2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol

C15H19Br3O3 — CID 91306684

IUPAC(2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol
SMILESCCC(Br)=CC=C[C@@H](O)[C@H](Br)[C@@H]1O[C@@H](C=C=CBr)C[C@@H]1O
InChIInChI=1S/C15H19Br3O3/c1-2-10(17)5-3-7-12(19)14(18)15-13(20)9-11(21-15)6-4-8-16/h3,5-8,11-15,19-20H,2,9H2,1H3/t4?,11-,12+,13-,14-,15+/m0/s1
InChIKeyUTNSPXWSOISNAK-DJSHXPIYSA-N
MW487.03 g/mol
LogP3.94
Rot. Bonds6

About (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol

(2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol (PubChem CID 91306684) has the molecular formula C15H19Br3O3 and a molecular weight of 487.03 g/mol. Its IUPAC name is (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol
PubChem CID91306684
Molecular FormulaC15H19Br3O3
Molecular Weight487.03 g/mol
Exact Mass483.89
IUPAC Name(2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol
SMILESCCC(Br)=CC=C[C@@H](O)[C@H](Br)[C@@H]1O[C@@H](C=C=CBr)C[C@@H]1O
InChIInChI=1S/C15H19Br3O3/c1-2-10(17)5-3-7-12(19)14(18)15-13(20)9-11(21-15)6-4-8-16/h3,5-8,11-15,19-20H,2,9H2,1H3/t4?,11-,12+,13-,14-,15+/m0/s1
InChIKeyUTNSPXWSOISNAK-DJSHXPIYSA-N
XLogP3.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol (CID 91306684) is (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol is CCC(Br)=CC=C[C@@H](O)[C@H](Br)[C@@H]1O[C@@H](C=C=CBr)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol?
The InChIKey is UTNSPXWSOISNAK-DJSHXPIYSA-N. The full InChI is InChI=1S/C15H19Br3O3/c1-2-10(17)5-3-7-12(19)14(18)15-13(20)9-11(21-15)6-4-8-16/h3,5-8,11-15,19-20H,2,9H2,1H3/t4?,11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol?
(2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol has a molecular weight of 487.03 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(1S,2R)-1,6-dibromo-2-hydroxyocta-3,5-dienyl]oxolan-3-ol is sourced from PubChem (CID 91306684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).