(3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one

C16H17BrO3 — CID 88577109

IUPAC(3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one
SMILESO=C1C2(CO)CC(Br)C(CC2c2ccccc2)[C@@]12CO2
InChIInChI=1S/C16H17BrO3/c17-13-7-15(8-18)11(10-4-2-1-3-5-10)6-12(13)16(9-20-16)14(15)19/h1-5,11-13,18H,6-9H2/t11?,12?,13?,15?,16-/m0/s1
InChIKeyKZJLJZAATALCKQ-DTLJHZKMSA-N
MW337.21 g/mol
LogP2.27
Rot. Bonds2

About (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one

(3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one (PubChem CID 88577109) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one
PubChem CID88577109
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name(3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one
SMILESO=C1C2(CO)CC(Br)C(CC2c2ccccc2)[C@@]12CO2
InChIInChI=1S/C16H17BrO3/c17-13-7-15(8-18)11(10-4-2-1-3-5-10)6-12(13)16(9-20-16)14(15)19/h1-5,11-13,18H,6-9H2/t11?,12?,13?,15?,16-/m0/s1
InChIKeyKZJLJZAATALCKQ-DTLJHZKMSA-N
XLogP2.27
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one?
The IUPAC name of (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one (CID 88577109) is (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one?
The canonical SMILES for (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one is O=C1C2(CO)CC(Br)C(CC2c2ccccc2)[C@@]12CO2.
What is the InChIKey of (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one?
The InChIKey is KZJLJZAATALCKQ-DTLJHZKMSA-N. The full InChI is InChI=1S/C16H17BrO3/c17-13-7-15(8-18)11(10-4-2-1-3-5-10)6-12(13)16(9-20-16)14(15)19/h1-5,11-13,18H,6-9H2/t11?,12?,13?,15?,16-/m0/s1.
What are the key properties of (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one?
(3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one has a molecular weight of 337.21 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-1-(hydroxymethyl)-7-phenylspiro[bicyclo[2.2.2]octane-3,2'-oxirane]-2-one is sourced from PubChem (CID 88577109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).