(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol

C15H21BrO3 — CID 140650956

IUPAC(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
SMILESC#C/C=C/C[C@H]1O[C@@H]2C[C@H]1OC(CC)[C@@H](Br)C[C@H]2O
InChIInChI=1S/C15H21BrO3/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5+/t10-,11+,12?,13+,14+,15+/m0/s1
InChIKeyNOYIFPKKLJWDFK-ASTQSYSVSA-N
MW329.23 g/mol
LogP2.42
Rot. Bonds3

About (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol

(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol (PubChem CID 140650956) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol.

Molecular Properties

Compound Name(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
PubChem CID140650956
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
SMILESC#C/C=C/C[C@H]1O[C@@H]2C[C@H]1OC(CC)[C@@H](Br)C[C@H]2O
InChIInChI=1S/C15H21BrO3/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5+/t10-,11+,12?,13+,14+,15+/m0/s1
InChIKeyNOYIFPKKLJWDFK-ASTQSYSVSA-N
XLogP2.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.42
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 (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol?
The IUPAC name of (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol (CID 140650956) is (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol.
What is the SMILES notation for (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol?
The canonical SMILES for (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol is C#C/C=C/C[C@H]1O[C@@H]2C[C@H]1OC(CC)[C@@H](Br)C[C@H]2O.
What is the InChIKey of (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol?
The InChIKey is NOYIFPKKLJWDFK-ASTQSYSVSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5+/t10-,11+,12?,13+,14+,15+/m0/s1.
What are the key properties of (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol?
(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol has a molecular weight of 329.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol is sourced from PubChem (CID 140650956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).