(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

C18H29BrO3Si — CID 71507486

IUPAC(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
SMILESCC[C@H](Br)[C@H]1C/C=C\C[C@@H]2O[C@H]([C@H](O)C#C[Si](C)(C)C)C[C@@H]2O1
InChIInChI=1S/C18H29BrO3Si/c1-5-13(19)15-8-6-7-9-16-18(21-15)12-17(22-16)14(20)10-11-23(2,3)4/h6-7,13-18,20H,5,8-9,12H2,1-4H3/b7-6-/t13-,14+,15+,16-,17-,18-/m0/s1
InChIKeyDUFZZLHHXVMNIY-JVKBGJGESA-N
MW401.42 g/mol
LogP3.66
Rot. Bonds3

About (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

(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 (PubChem CID 71507486) has the molecular formula C18H29BrO3Si and a molecular weight of 401.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71507486
Molecular FormulaC18H29BrO3Si
Molecular Weight401.42 g/mol
Exact Mass400.11
IUPAC Name(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
SMILESCC[C@H](Br)[C@H]1C/C=C\C[C@@H]2O[C@H]([C@H](O)C#C[Si](C)(C)C)C[C@@H]2O1
InChIInChI=1S/C18H29BrO3Si/c1-5-13(19)15-8-6-7-9-16-18(21-15)12-17(22-16)14(20)10-11-23(2,3)4/h6-7,13-18,20H,5,8-9,12H2,1-4H3/b7-6-/t13-,14+,15+,16-,17-,18-/m0/s1
InChIKeyDUFZZLHHXVMNIY-JVKBGJGESA-N
XLogP3.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](Br)[C@H]1C/C=C\C[C@@H]2O[C@H]([C@H](O)C#C[Si](C)(C)C)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is DUFZZLHHXVMNIY-JVKBGJGESA-N. The full InChI is InChI=1S/C18H29BrO3Si/c1-5-13(19)15-8-6-7-9-16-18(21-15)12-17(22-16)14(20)10-11-23(2,3)4/h6-7,13-18,20H,5,8-9,12H2,1-4H3/b7-6-/t13-,14+,15+,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 401.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71507486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).