(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

C14H11BrO4 — CID 124909326

IUPAC(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@H]2C(=O)[C@H]3OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C14H11BrO4/c15-7-3-1-6(2-4-7)12(16)10-9-8-5-18-14(19-8)13(17)11(9)10/h1-4,8-11,14H,5H2/t8-,9+,10+,11+,14+/m1/s1
InChIKeyPGHKUIMAONOIHP-SEKJGCFDSA-N
MW323.14 g/mol
LogP1.82
Rot. Bonds2

About (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 124909326) has the molecular formula C14H11BrO4 and a molecular weight of 323.14 g/mol. Its IUPAC name is (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID124909326
Molecular FormulaC14H11BrO4
Molecular Weight323.14 g/mol
Exact Mass321.98
IUPAC Name(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@H]2C(=O)[C@H]3OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C14H11BrO4/c15-7-3-1-6(2-4-7)12(16)10-9-8-5-18-14(19-8)13(17)11(9)10/h1-4,8-11,14H,5H2/t8-,9+,10+,11+,14+/m1/s1
InChIKeyPGHKUIMAONOIHP-SEKJGCFDSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 124909326) is (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is O=C(c1ccc(Br)cc1)[C@@H]1[C@H]2C(=O)[C@H]3OC[C@@H](O3)[C@@H]12.
What is the InChIKey of (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is PGHKUIMAONOIHP-SEKJGCFDSA-N. The full InChI is InChI=1S/C14H11BrO4/c15-7-3-1-6(2-4-7)12(16)10-9-8-5-18-14(19-8)13(17)11(9)10/h1-4,8-11,14H,5H2/t8-,9+,10+,11+,14+/m1/s1.
What are the key properties of (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 323.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,6S)-3-(4-bromobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 124909326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).