(3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

C16H22Br2O3 — CID 87413626

IUPAC(3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCCCCOC1CC2C(Br)=CC1(Br)C(=O)[C@]21CO1
InChIInChI=1S/C16H22Br2O3/c1-2-3-4-5-6-7-20-13-8-11-12(17)9-15(13,18)14(19)16(11)10-21-16/h9,11,13H,2-8,10H2,1H3/t11?,13?,15?,16-/m0/s1
InChIKeyYKEPRTJNTOZASM-JKMQXDEJSA-N
MW422.16 g/mol
LogP4.13
Rot. Bonds7

About (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one

(3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (PubChem CID 87413626) has the molecular formula C16H22Br2O3 and a molecular weight of 422.16 g/mol. Its IUPAC name is (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
PubChem CID87413626
Molecular FormulaC16H22Br2O3
Molecular Weight422.16 g/mol
Exact Mass419.99
IUPAC Name(3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
SMILESCCCCCCCOC1CC2C(Br)=CC1(Br)C(=O)[C@]21CO1
InChIInChI=1S/C16H22Br2O3/c1-2-3-4-5-6-7-20-13-8-11-12(17)9-15(13,18)14(19)16(11)10-21-16/h9,11,13H,2-8,10H2,1H3/t11?,13?,15?,16-/m0/s1
InChIKeyYKEPRTJNTOZASM-JKMQXDEJSA-N
XLogP4.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The IUPAC name of (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one (CID 87413626) is (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one.
What is the SMILES notation for (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The canonical SMILES for (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is CCCCCCCOC1CC2C(Br)=CC1(Br)C(=O)[C@]21CO1.
What is the InChIKey of (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
The InChIKey is YKEPRTJNTOZASM-JKMQXDEJSA-N. The full InChI is InChI=1S/C16H22Br2O3/c1-2-3-4-5-6-7-20-13-8-11-12(17)9-15(13,18)14(19)16(11)10-21-16/h9,11,13H,2-8,10H2,1H3/t11?,13?,15?,16-/m0/s1.
What are the key properties of (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one?
(3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one has a molecular weight of 422.16 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,5-dibromo-7-heptoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one is sourced from PubChem (CID 87413626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).