(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H14Br2O3 — CID 134882934

IUPAC(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C(Br)[C@@H]2C=C[C@@](COCc3ccccc3)(O2)C1Br
InChIInChI=1S/C15H14Br2O3/c16-12-11-6-7-15(20-11,14(17)13(12)18)9-19-8-10-4-2-1-3-5-10/h1-7,11-12,14H,8-9H2/t11-,12?,14?,15-/m0/s1
InChIKeyZBRPVNUDDPDRRI-WZKVNAIUSA-N
MW402.08 g/mol
LogP3.01
Rot. Bonds4

About (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134882934) has the molecular formula C15H14Br2O3 and a molecular weight of 402.08 g/mol. Its IUPAC name is (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134882934
Molecular FormulaC15H14Br2O3
Molecular Weight402.08 g/mol
Exact Mass399.93
IUPAC Name(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESO=C1C(Br)[C@@H]2C=C[C@@](COCc3ccccc3)(O2)C1Br
InChIInChI=1S/C15H14Br2O3/c16-12-11-6-7-15(20-11,14(17)13(12)18)9-19-8-10-4-2-1-3-5-10/h1-7,11-12,14H,8-9H2/t11-,12?,14?,15-/m0/s1
InChIKeyZBRPVNUDDPDRRI-WZKVNAIUSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

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1-(phenylmethoxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
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2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
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benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
CID 146682031
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
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CID 176589467
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CID 59792450
(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112118
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(3S,4R,5R)-5-ethoxy-3,4-dihydroxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10731581
2,2-dimethyl-5-phenyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-one
CID 10733884

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134882934) is (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is O=C1C(Br)[C@@H]2C=C[C@@](COCc3ccccc3)(O2)C1Br.
What is the InChIKey of (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZBRPVNUDDPDRRI-WZKVNAIUSA-N. The full InChI is InChI=1S/C15H14Br2O3/c16-12-11-6-7-15(20-11,14(17)13(12)18)9-19-8-10-4-2-1-3-5-10/h1-7,11-12,14H,8-9H2/t11-,12?,14?,15-/m0/s1.
What are the key properties of (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 402.08 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,4-dibromo-1-(phenylmethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134882934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).