(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one

C24H37BrO5Si — CID 11684938

IUPAC(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one
SMILESCC[Si](CC)(CC)O[C@@H](CC#CC(=O)CCCC(O)CO)COCc1ccc(Br)cc1
InChIInChI=1S/C24H37BrO5Si/c1-4-31(5-2,6-3)30-24(19-29-18-20-13-15-21(25)16-14-20)12-8-10-22(27)9-7-11-23(28)17-26/h13-16,23-24,26,28H,4-7,9,11-12,17-19H2,1-3H3/t23?,24-/m0/s1
InChIKeyXVZMFFUSEIYWJW-CGAIIQECSA-N
MW513.55 g/mol
LogP4.84
Rot. Bonds15

About (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one

(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one (PubChem CID 11684938) has the molecular formula C24H37BrO5Si and a molecular weight of 513.55 g/mol. Its IUPAC name is (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one.

Molecular Properties

Compound Name(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one
PubChem CID11684938
Molecular FormulaC24H37BrO5Si
Molecular Weight513.55 g/mol
Exact Mass512.16
IUPAC Name(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one
SMILESCC[Si](CC)(CC)O[C@@H](CC#CC(=O)CCCC(O)CO)COCc1ccc(Br)cc1
InChIInChI=1S/C24H37BrO5Si/c1-4-31(5-2,6-3)30-24(19-29-18-20-13-15-21(25)16-14-20)12-8-10-22(27)9-7-11-23(28)17-26/h13-16,23-24,26,28H,4-7,9,11-12,17-19H2,1-3H3/t23?,24-/m0/s1
InChIKeyXVZMFFUSEIYWJW-CGAIIQECSA-N
XLogP4.84
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,10S)-10,11-dihydroxy-1-phenylmethoxy-2-triethylsilyloxyundec-4-yn-6-one
CID 11633468
(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one
CID 11520084
(7R)-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 71681283
(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one
CID 71417914
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
2-hydroxy-9-phenylmethoxydec-6-yn-5-one
CID 11334831
(2R,10S)-1-[(2R,3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-11-[(4-methoxyphenyl)methoxy]-2-methyl-10-triethylsilyloxyundec-6-yne-3,8-dione
CID 11468714
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
1-[(4-bromophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 82828085
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one?
The IUPAC name of (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one (CID 11684938) is (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one.
What is the SMILES notation for (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one?
The canonical SMILES for (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one is CC[Si](CC)(CC)O[C@@H](CC#CC(=O)CCCC(O)CO)COCc1ccc(Br)cc1.
What is the InChIKey of (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one?
The InChIKey is XVZMFFUSEIYWJW-CGAIIQECSA-N. The full InChI is InChI=1S/C24H37BrO5Si/c1-4-31(5-2,6-3)30-24(19-29-18-20-13-15-21(25)16-14-20)12-8-10-22(27)9-7-11-23(28)17-26/h13-16,23-24,26,28H,4-7,9,11-12,17-19H2,1-3H3/t23?,24-/m0/s1.
What are the key properties of (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one?
(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one has a molecular weight of 513.55 g/mol, XLogP of 4.84, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one is sourced from PubChem (CID 11684938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).