(3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one

C8H12Br2O3 — CID 88903590

IUPAC(3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one
SMILESCC(=O)[C@@H](O)C[C@@H](O)CC=C(Br)Br
InChIInChI=1S/C8H12Br2O3/c1-5(11)7(13)4-6(12)2-3-8(9)10/h3,6-7,12-13H,2,4H2,1H3/t6-,7-/m0/s1
InChIKeyFJCSQUFTBXAOQD-BQBZGAKWSA-N
MW315.99 g/mol
LogP1.71
Rot. Bonds5

About (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one

(3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one (PubChem CID 88903590) has the molecular formula C8H12Br2O3 and a molecular weight of 315.99 g/mol. Its IUPAC name is (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one.

Molecular Properties

Compound Name(3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one
PubChem CID88903590
Molecular FormulaC8H12Br2O3
Molecular Weight315.99 g/mol
Exact Mass313.92
IUPAC Name(3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one
SMILESCC(=O)[C@@H](O)C[C@@H](O)CC=C(Br)Br
InChIInChI=1S/C8H12Br2O3/c1-5(11)7(13)4-6(12)2-3-8(9)10/h3,6-7,12-13H,2,4H2,1H3/t6-,7-/m0/s1
InChIKeyFJCSQUFTBXAOQD-BQBZGAKWSA-N
XLogP1.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.99
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one?
The IUPAC name of (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one (CID 88903590) is (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one.
What is the SMILES notation for (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one?
The canonical SMILES for (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one is CC(=O)[C@@H](O)C[C@@H](O)CC=C(Br)Br.
What is the InChIKey of (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one?
The InChIKey is FJCSQUFTBXAOQD-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12Br2O3/c1-5(11)7(13)4-6(12)2-3-8(9)10/h3,6-7,12-13H,2,4H2,1H3/t6-,7-/m0/s1.
What are the key properties of (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one?
(3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one has a molecular weight of 315.99 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-8,8-dibromo-3,5-dihydroxyoct-7-en-2-one is sourced from PubChem (CID 88903590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).