(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione

C10H6Br2O2 — CID 98514879

IUPAC(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
SMILESO=C1[C@@H]2[C@H]3C(=O)[C@]4(Br)[C@H]5[C@@H]([C@@H]24)[C@@]1(Br)[C@H]35
InChIInChI=1S/C10H6Br2O2/c11-9-3-1-2(8(9)14)4-6(9)5(3)10(4,12)7(1)13/h1-6H/t1-,2-,3-,4-,5-,6-,9-,10+/m1/s1
InChIKeyBPIHMPOUHNUKRN-JHRNPDIFSA-N
MW317.96 g/mol
LogP1.16
Rot. Bonds

About (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione

(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione (PubChem CID 98514879) has the molecular formula C10H6Br2O2 and a molecular weight of 317.96 g/mol. Its IUPAC name is (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione.

Molecular Properties

Compound Name(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
PubChem CID98514879
Molecular FormulaC10H6Br2O2
Molecular Weight317.96 g/mol
Exact Mass315.87
IUPAC Name(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione
SMILESO=C1[C@@H]2[C@H]3C(=O)[C@]4(Br)[C@H]5[C@@H]([C@@H]24)[C@@]1(Br)[C@H]35
InChIInChI=1S/C10H6Br2O2/c11-9-3-1-2(8(9)14)4-6(9)5(3)10(4,12)7(1)13/h1-6H/t1-,2-,3-,4-,5-,6-,9-,10+/m1/s1
InChIKeyBPIHMPOUHNUKRN-JHRNPDIFSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.96
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
The IUPAC name of (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione (CID 98514879) is (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione.
What is the SMILES notation for (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
The canonical SMILES for (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione is O=C1[C@@H]2[C@H]3C(=O)[C@]4(Br)[C@H]5[C@@H]([C@@H]24)[C@@]1(Br)[C@H]35.
What is the InChIKey of (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
The InChIKey is BPIHMPOUHNUKRN-JHRNPDIFSA-N. The full InChI is InChI=1S/C10H6Br2O2/c11-9-3-1-2(8(9)14)4-6(9)5(3)10(4,12)7(1)13/h1-6H/t1-,2-,3-,4-,5-,6-,9-,10+/m1/s1.
What are the key properties of (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione?
(1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione has a molecular weight of 317.96 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5S,7R,8R,9R)-5,9-dibromopentacyclo[5.3.0.02,5.03,9.04,8]decane-6,10-dione is sourced from PubChem (CID 98514879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).