(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C20H28Br2O3 — CID 71484247

IUPAC(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCC[C@@H](Br)[C@@H]1C[C@@H]2O[C@@H]([C@@H](Br)CCCOCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C20H28Br2O3/c1-2-15(21)17-11-19-20(24-17)12-18(25-19)16(22)9-6-10-23-13-14-7-4-3-5-8-14/h3-5,7-8,15-20H,2,6,9-13H2,1H3/t15-,16+,17+,18-,19+,20-/m1/s1
InChIKeyNQCLFRYKTXRNNS-UPQMVPBKSA-N
MW476.25 g/mol
LogP5.24
Rot. Bonds9

About (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 71484247) has the molecular formula C20H28Br2O3 and a molecular weight of 476.25 g/mol. Its IUPAC name is (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID71484247
Molecular FormulaC20H28Br2O3
Molecular Weight476.25 g/mol
Exact Mass474.04
IUPAC Name(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESCC[C@@H](Br)[C@@H]1C[C@@H]2O[C@@H]([C@@H](Br)CCCOCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C20H28Br2O3/c1-2-15(21)17-11-19-20(24-17)12-18(25-19)16(22)9-6-10-23-13-14-7-4-3-5-8-14/h3-5,7-8,15-20H,2,6,9-13H2,1H3/t15-,16+,17+,18-,19+,20-/m1/s1
InChIKeyNQCLFRYKTXRNNS-UPQMVPBKSA-N
XLogP5.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan with MolForge

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Related Compounds

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CID 11188896
(5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxy-4-phenylmethoxybutyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-one
CID 11177177
1-cyclopropyl-4-phenylmethoxybutan-1-amine
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CID 165445921
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
lithium;butoxymethylbenzene;hydride
CID 175482454
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
4-methyl-7-phenylmethoxyheptan-1-ol
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(2S)-2-methyl-5-phenylmethoxypentanal
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[(E,4R)-4-methyloct-5-enoxy]methylbenzene
CID 102424556

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 71484247) is (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is CC[C@@H](Br)[C@@H]1C[C@@H]2O[C@@H]([C@@H](Br)CCCOCc3ccccc3)C[C@H]2O1.
What is the InChIKey of (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is NQCLFRYKTXRNNS-UPQMVPBKSA-N. The full InChI is InChI=1S/C20H28Br2O3/c1-2-15(21)17-11-19-20(24-17)12-18(25-19)16(22)9-6-10-23-13-14-7-4-3-5-8-14/h3-5,7-8,15-20H,2,6,9-13H2,1H3/t15-,16+,17+,18-,19+,20-/m1/s1.
What are the key properties of (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 476.25 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5R,6aR)-5-[(1S)-1-bromo-4-phenylmethoxybutyl]-2-[(1R)-1-bromopropyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 71484247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).