(1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one

C12H13BrO3 — CID 87413622

IUPAC(1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one
SMILESC[C@@]12COC[C@]13C=C(Br)C(C2)[C@@]1(CO1)C3=O
InChIInChI=1S/C12H13BrO3/c1-10-2-7-8(13)3-11(10,5-15-4-10)9(14)12(7)6-16-12/h3,7H,2,4-6H2,1H3/t7?,10-,11+,12+/m1/s1
InChIKeyKILTXWDRAHAHQK-BJZBSYJQSA-N
MW285.14 g/mol
LogP1.66
Rot. Bonds

About (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one

(1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one (PubChem CID 87413622) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one.

Molecular Properties

Compound Name(1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one
PubChem CID87413622
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one
SMILESC[C@@]12COC[C@]13C=C(Br)C(C2)[C@@]1(CO1)C3=O
InChIInChI=1S/C12H13BrO3/c1-10-2-7-8(13)3-11(10,5-15-4-10)9(14)12(7)6-16-12/h3,7H,2,4-6H2,1H3/t7?,10-,11+,12+/m1/s1
InChIKeyKILTXWDRAHAHQK-BJZBSYJQSA-N
XLogP1.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one?
The IUPAC name of (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one (CID 87413622) is (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one.
What is the SMILES notation for (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one?
The canonical SMILES for (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one is C[C@@]12COC[C@]13C=C(Br)C(C2)[C@@]1(CO1)C3=O.
What is the InChIKey of (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one?
The InChIKey is KILTXWDRAHAHQK-BJZBSYJQSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-10-2-7-8(13)3-11(10,5-15-4-10)9(14)12(7)6-16-12/h3,7H,2,4-6H2,1H3/t7?,10-,11+,12+/m1/s1.
What are the key properties of (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one?
(1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one has a molecular weight of 285.14 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R)-11-bromo-5-methylspiro[3-oxatricyclo[5.2.2.01,5]undec-10-ene-8,2'-oxirane]-9-one is sourced from PubChem (CID 87413622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).