(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol

C15H19Br3O3 — CID 88877404

IUPAC(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol
SMILESCCC1C2C3O[C@@H](C=C=CBr)CC3OC2(O)[C@H](Br)C[C@@H]1Br
InChIInChI=1S/C15H19Br3O3/c1-2-9-10(17)7-12(18)15(19)13(9)14-11(21-15)6-8(20-14)4-3-5-16/h4-5,8-14,19H,2,6-7H2,1H3/t3?,8-,9?,10-,11?,12+,13?,14?,15?/m0/s1
InChIKeyOUMZHLOKCPXJMJ-LIIDSNQHSA-N
MW487.03 g/mol
LogP3.87
Rot. Bonds2

About (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol

(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol (PubChem CID 88877404) has the molecular formula C15H19Br3O3 and a molecular weight of 487.03 g/mol. Its IUPAC name is (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol.

Molecular Properties

Compound Name(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol
PubChem CID88877404
Molecular FormulaC15H19Br3O3
Molecular Weight487.03 g/mol
Exact Mass483.89
IUPAC Name(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol
SMILESCCC1C2C3O[C@@H](C=C=CBr)CC3OC2(O)[C@H](Br)C[C@@H]1Br
InChIInChI=1S/C15H19Br3O3/c1-2-9-10(17)7-12(18)15(19)13(9)14-11(21-15)6-8(20-14)4-3-5-16/h4-5,8-14,19H,2,6-7H2,1H3/t3?,8-,9?,10-,11?,12+,13?,14?,15?/m0/s1
InChIKeyOUMZHLOKCPXJMJ-LIIDSNQHSA-N
XLogP3.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol?
The IUPAC name of (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol (CID 88877404) is (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol.
What is the SMILES notation for (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol?
The canonical SMILES for (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol is CCC1C2C3O[C@@H](C=C=CBr)CC3OC2(O)[C@H](Br)C[C@@H]1Br.
What is the InChIKey of (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol?
The InChIKey is OUMZHLOKCPXJMJ-LIIDSNQHSA-N. The full InChI is InChI=1S/C15H19Br3O3/c1-2-9-10(17)7-12(18)15(19)13(9)14-11(21-15)6-8(20-14)4-3-5-16/h4-5,8-14,19H,2,6-7H2,1H3/t3?,8-,9?,10-,11?,12+,13?,14?,15?/m0/s1.
What are the key properties of (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol?
(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol has a molecular weight of 487.03 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol is sourced from PubChem (CID 88877404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).