(1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C15H25BrO — CID 10470118

IUPAC(1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC/C(=C\CBr)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C15H25BrO/c1-11(8-10-16)5-6-12-14(2,3)13-7-9-15(12,4)17-13/h8,12-13H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15+/m0/s1
InChIKeyJLFAOLQWSDNUEQ-OXXTYPSGSA-N
MW301.27 g/mol
LogP4.70
Rot. Bonds4

About (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 10470118) has the molecular formula C15H25BrO and a molecular weight of 301.27 g/mol. Its IUPAC name is (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID10470118
Molecular FormulaC15H25BrO
Molecular Weight301.27 g/mol
Exact Mass300.11
IUPAC Name(1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESC/C(=C\CBr)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2
InChIInChI=1S/C15H25BrO/c1-11(8-10-16)5-6-12-14(2,3)13-7-9-15(12,4)17-13/h8,12-13H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15+/m0/s1
InChIKeyJLFAOLQWSDNUEQ-OXXTYPSGSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 10470118) is (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is C/C(=C\CBr)CC[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)O2.
What is the InChIKey of (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is JLFAOLQWSDNUEQ-OXXTYPSGSA-N. The full InChI is InChI=1S/C15H25BrO/c1-11(8-10-16)5-6-12-14(2,3)13-7-9-15(12,4)17-13/h8,12-13H,5-7,9-10H2,1-4H3/b11-8+/t12-,13-,15+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 301.27 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[(E)-5-bromo-3-methylpent-3-enyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 10470118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).