(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

C15H21Br3O3 — CID 162852816

IUPAC(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
SMILESC#C[C@@H](Br)[C@H]1C[C@H]2O[C@H]([C@@H](Br)CC)C[C@H](Br)[C@H](O)C[C@H]2O1
InChIInChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3/t8-,9+,10-,11+,12-,13+,14+,15+/m0/s1
InChIKeyCYCQRZMWRXZOJA-ZMOOXVQXSA-N
MW489.04 g/mol
LogP3.39
Rot. Bonds3

About (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

(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 (PubChem CID 162852816) has the molecular formula C15H21Br3O3 and a molecular weight of 489.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162852816
Molecular FormulaC15H21Br3O3
Molecular Weight489.04 g/mol
Exact Mass485.90
IUPAC Name(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
SMILESC#C[C@@H](Br)[C@H]1C[C@H]2O[C@H]([C@@H](Br)CC)C[C@H](Br)[C@H](O)C[C@H]2O1
InChIInChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3/t8-,9+,10-,11+,12-,13+,14+,15+/m0/s1
InChIKeyCYCQRZMWRXZOJA-ZMOOXVQXSA-N
XLogP3.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 53.39
H-Bond Donors ≤ 51
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,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 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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@@H](Br)[C@H]1C[C@H]2O[C@H]([C@@H](Br)CC)C[C@H](Br)[C@H](O)C[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is CYCQRZMWRXZOJA-ZMOOXVQXSA-N. The full InChI is InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3/t8-,9+,10-,11+,12-,13+,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.04 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162852816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).