(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one

C34H58O4Si3 — CID 11520084

IUPAC(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one
SMILESCC[Si](CC)(CC)OC(CC#C[Si](C)(C)C)CCC(=O)C#CC[C@@H](COCc1ccccc1)O[Si](CC)(CC)CC
InChIInChI=1S/C34H58O4Si3/c1-10-40(11-2,12-3)37-33(25-20-28-39(7,8)9)27-26-32(35)23-19-24-34(38-41(13-4,14-5)15-6)30-36-29-31-21-17-16-18-22-31/h16-18,21-22,33-34H,10-15,24-27,29-30H2,1-9H3/t33?,34-/m0/s1
InChIKeyKVWLHTICIJVBCM-DNKZHYAASA-N
MW615.09 g/mol
LogP9.00
Rot. Bonds19

About (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one

(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one (PubChem CID 11520084) has the molecular formula C34H58O4Si3 and a molecular weight of 615.09 g/mol. Its IUPAC name is (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one.

Molecular Properties

Compound Name(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one
PubChem CID11520084
Molecular FormulaC34H58O4Si3
Molecular Weight615.09 g/mol
Exact Mass614.36
IUPAC Name(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one
SMILESCC[Si](CC)(CC)OC(CC#C[Si](C)(C)C)CCC(=O)C#CC[C@@H](COCc1ccccc1)O[Si](CC)(CC)CC
InChIInChI=1S/C34H58O4Si3/c1-10-40(11-2,12-3)37-33(25-20-28-39(7,8)9)27-26-32(35)23-19-24-34(38-41(13-4,14-5)15-6)30-36-29-31-21-17-16-18-22-31/h16-18,21-22,33-34H,10-15,24-27,29-30H2,1-9H3/t33?,34-/m0/s1
InChIKeyKVWLHTICIJVBCM-DNKZHYAASA-N
XLogP9.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2S,10S)-10,11-dihydroxy-1-phenylmethoxy-2-triethylsilyloxyundec-4-yn-6-one
CID 11633468
(2S)-1-[(4-bromophenyl)methoxy]-10,11-dihydroxy-2-triethylsilyloxyundec-4-yn-6-one
CID 11684938
2-hydroxy-9-phenylmethoxydec-6-yn-5-one
CID 11334831
(7R)-10-phenylmethoxy-7-triethylsilyloxydec-1-en-3-one
CID 71681283
(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
CID 101124009
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
5-phenylmethoxy-1-trimethylsilylpent-1-yn-3-ol
CID 57078353
[(2R,4S)-1,5-bis(phenylmethoxy)-4-trimethylsilyloxypentan-2-yl]oxy-trimethylsilane
CID 134878735
(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one
CID 71417914
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
propan-2-yl (3S)-4-phenylmethoxy-3-trimethylsilyloxybutanoate
CID 101383246
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one?
The IUPAC name of (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one (CID 11520084) is (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one.
What is the SMILES notation for (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one?
The canonical SMILES for (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one is CC[Si](CC)(CC)OC(CC#C[Si](C)(C)C)CCC(=O)C#CC[C@@H](COCc1ccccc1)O[Si](CC)(CC)CC.
What is the InChIKey of (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one?
The InChIKey is KVWLHTICIJVBCM-DNKZHYAASA-N. The full InChI is InChI=1S/C34H58O4Si3/c1-10-40(11-2,12-3)37-33(25-20-28-39(7,8)9)27-26-32(35)23-19-24-34(38-41(13-4,14-5)15-6)30-36-29-31-21-17-16-18-22-31/h16-18,21-22,33-34H,10-15,24-27,29-30H2,1-9H3/t33?,34-/m0/s1.
What are the key properties of (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one?
(2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one has a molecular weight of 615.09 g/mol, XLogP of 9.00, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenylmethoxy-2,9-bis(triethylsilyloxy)-12-trimethylsilyldodeca-4,11-diyn-6-one is sourced from PubChem (CID 11520084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).