(2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]

C15H19Br3O3 — CID 162992661

IUPAC(2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]
SMILESC#CC(Br)[C@H]1C[C@H]2O[C@]3(C[C@H]2O1)O[C@H]([C@@H](Br)CC)C[C@@H]3Br
InChIInChI=1S/C15H19Br3O3/c1-3-8(16)10-5-12-13(19-10)7-15(21-12)14(18)6-11(20-15)9(17)4-2/h1,8-14H,4-7H2,2H3/t8?,9-,10+,11-,12+,13+,14-,15-/m0/s1
InChIKeyZDAHHEMGBUAIGE-IVEBCBJRSA-N
MW487.03 g/mol
LogP3.75
Rot. Bonds3

About (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]

(2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] (PubChem CID 162992661) has the molecular formula C15H19Br3O3 and a molecular weight of 487.03 g/mol. Its IUPAC name is (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane].

Molecular Properties

Compound Name(2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]
PubChem CID162992661
Molecular FormulaC15H19Br3O3
Molecular Weight487.03 g/mol
Exact Mass483.89
IUPAC Name(2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]
SMILESC#CC(Br)[C@H]1C[C@H]2O[C@]3(C[C@H]2O1)O[C@H]([C@@H](Br)CC)C[C@@H]3Br
InChIInChI=1S/C15H19Br3O3/c1-3-8(16)10-5-12-13(19-10)7-15(21-12)14(18)6-11(20-15)9(17)4-2/h1,8-14H,4-7H2,2H3/t8?,9-,10+,11-,12+,13+,14-,15-/m0/s1
InChIKeyZDAHHEMGBUAIGE-IVEBCBJRSA-N
XLogP3.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] with MolForge

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Related Compounds

(2R,3'S,3aR,5R,6aR)-3'-bromo-5'-[(1R)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]
CID 162992662
(2R,3aR,5S,7S,8R,9aR)-7-bromo-5-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-furo[3,2-b]oxocin-8-ol
CID 162852816
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-pent-2-en-4-ynyl-2,7-dioxabicyclo[4.2.1]nonane
CID 163013626
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
CID 102014197
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
CID 22832510
(2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol
CID 14777631
4-(1-bromopropyl)oxetan-2-one
CID 14765475
(2R)-2-[(1R)-1-bromopropyl]oxirane
CID 86648813
(1R)-1-[(2S,3aS,5R,7Z,9aS)-5-[(1S)-1-bromopropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 71507486
2-[(1S,2R,4S,6S,7R)-6-bromo-4-(1-bromopropyl)-3,8-dioxabicyclo[5.1.1]nonan-2-yl]acetaldehyde
CID 163075396
(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one
CID 56961172

Frequently Asked Questions

What is the IUPAC name of (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]?
The IUPAC name of (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] (CID 162992661) is (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane].
What is the SMILES notation for (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]?
The canonical SMILES for (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] is C#CC(Br)[C@H]1C[C@H]2O[C@]3(C[C@H]2O1)O[C@H]([C@@H](Br)CC)C[C@@H]3Br.
What is the InChIKey of (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]?
The InChIKey is ZDAHHEMGBUAIGE-IVEBCBJRSA-N. The full InChI is InChI=1S/C15H19Br3O3/c1-3-8(16)10-5-12-13(19-10)7-15(21-12)14(18)6-11(20-15)9(17)4-2/h1,8-14H,4-7H2,2H3/t8?,9-,10+,11-,12+,13+,14-,15-/m0/s1.
What are the key properties of (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane]?
(2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] has a molecular weight of 487.03 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1S)-1-bromopropyl]-2-(1-bromoprop-2-ynyl)spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] is sourced from PubChem (CID 162992661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).