(4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid

C12H22Br2O3Si — CID 90358327

IUPAC(4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid
SMILESCC(C)C[Si](C)(C)O[C@H](C=C(Br)Br)CCC(=O)O
InChIInChI=1S/C12H22Br2O3Si/c1-9(2)8-18(3,4)17-10(7-11(13)14)5-6-12(15)16/h7,9-10H,5-6,8H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyQJCJVKHGMGOPQD-JTQLQIEISA-N
MW402.20 g/mol
LogP4.73
Rot. Bonds8

About (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid

(4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid (PubChem CID 90358327) has the molecular formula C12H22Br2O3Si and a molecular weight of 402.20 g/mol. Its IUPAC name is (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid.

Molecular Properties

Compound Name(4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid
PubChem CID90358327
Molecular FormulaC12H22Br2O3Si
Molecular Weight402.20 g/mol
Exact Mass399.97
IUPAC Name(4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid
SMILESCC(C)C[Si](C)(C)O[C@H](C=C(Br)Br)CCC(=O)O
InChIInChI=1S/C12H22Br2O3Si/c1-9(2)8-18(3,4)17-10(7-11(13)14)5-6-12(15)16/h7,9-10H,5-6,8H2,1-4H3,(H,15,16)/t10-/m0/s1
InChIKeyQJCJVKHGMGOPQD-JTQLQIEISA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid?
The IUPAC name of (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid (CID 90358327) is (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid.
What is the SMILES notation for (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid?
The canonical SMILES for (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid is CC(C)C[Si](C)(C)O[C@H](C=C(Br)Br)CCC(=O)O.
What is the InChIKey of (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid?
The InChIKey is QJCJVKHGMGOPQD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22Br2O3Si/c1-9(2)8-18(3,4)17-10(7-11(13)14)5-6-12(15)16/h7,9-10H,5-6,8H2,1-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid?
(4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid has a molecular weight of 402.20 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,6-dibromo-4-[dimethyl(2-methylpropyl)silyl]oxyhex-5-enoic acid is sourced from PubChem (CID 90358327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).