(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C14H10Br2O5 — CID 23272619

IUPAC(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1O[C@@]2(Oc2ccccc2)[C@H](Br)[C@@H]1Br
InChIInChI=1S/C14H10Br2O5/c15-9-10-7-8(13(18)19-12(7)17)14(21-10,11(9)16)20-6-4-2-1-3-5-6/h1-5,7-11H/t7-,8-,9-,10+,11-,14-/m1/s1
InChIKeySWZBJHHOQCRILV-SCYIPDLESA-N
MW418.04 g/mol
LogP2.02
Rot. Bonds2

About (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23272619) has the molecular formula C14H10Br2O5 and a molecular weight of 418.04 g/mol. Its IUPAC name is (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23272619
Molecular FormulaC14H10Br2O5
Molecular Weight418.04 g/mol
Exact Mass415.89
IUPAC Name(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@@H]1O[C@@]2(Oc2ccccc2)[C@H](Br)[C@@H]1Br
InChIInChI=1S/C14H10Br2O5/c15-9-10-7-8(13(18)19-12(7)17)14(21-10,11(9)16)20-6-4-2-1-3-5-6/h1-5,7-11H/t7-,8-,9-,10+,11-,14-/m1/s1
InChIKeySWZBJHHOQCRILV-SCYIPDLESA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23272619) is (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1O[C@@]2(Oc2ccccc2)[C@H](Br)[C@@H]1Br.
What is the InChIKey of (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is SWZBJHHOQCRILV-SCYIPDLESA-N. The full InChI is InChI=1S/C14H10Br2O5/c15-9-10-7-8(13(18)19-12(7)17)14(21-10,11(9)16)20-6-4-2-1-3-5-6/h1-5,7-11H/t7-,8-,9-,10+,11-,14-/m1/s1.
What are the key properties of (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 418.04 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,8R,9S)-8,9-dibromo-1-phenoxy-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23272619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).