[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate

C30H52O6Si — CID 23328324

IUPAC[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate
SMILESCCCCC[C@H](CCC[C@H](C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC(C)=O)OC=O
InChIInChI=1S/C30H52O6Si/c1-8-9-11-17-27(34-24-31)18-14-19-28(35-25(2)32)22-29(36-37(6,7)30(3,4)5)20-21-33-23-26-15-12-10-13-16-26/h10,12-13,15-16,24,27-29H,8-9,11,14,17-23H2,1-7H3/t27-,28-,29+/m1/s1
InChIKeyHSYZXYZDJXKJPS-NLDZOOGBSA-N
MW536.83 g/mol
LogP7.60
Rot. Bonds20

About [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate

[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate (PubChem CID 23328324) has the molecular formula C30H52O6Si and a molecular weight of 536.83 g/mol. Its IUPAC name is [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate
PubChem CID23328324
Molecular FormulaC30H52O6Si
Molecular Weight536.83 g/mol
Exact Mass536.35
IUPAC Name[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate
SMILESCCCCC[C@H](CCC[C@H](C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC(C)=O)OC=O
InChIInChI=1S/C30H52O6Si/c1-8-9-11-17-27(34-24-31)18-14-19-28(35-25(2)32)22-29(36-37(6,7)30(3,4)5)20-21-33-23-26-15-12-10-13-16-26/h10,12-13,15-16,24,27-29H,8-9,11,14,17-23H2,1-7H3/t27-,28-,29+/m1/s1
InChIKeyHSYZXYZDJXKJPS-NLDZOOGBSA-N
XLogP7.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate 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

ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
1,17-bis(phenylmethoxy)heptadecan-9-yloxy-tert-butyl-dimethylsilane
CID 66710987
CID 11169586
CID 11169586
(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
CID 102445359
[(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1,1-dimethoxydecan-5-yl] (3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoyl]oxydecanoate
CID 25178064
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-6-phenylmethoxyhexan-2-one
CID 71514831
benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
[(3R,5S,7R,9R)-5,7,9-tris[[tert-butyl(dimethyl)silyl]oxy]hexadec-1-en-3-yl] benzoate
CID 44604460
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentyl]-1,3-dithiolane-2-carboxylate
CID 11123955
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
(4R,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-phenylmethoxyoctanal
CID 11081542

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate?
The IUPAC name of [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate (CID 23328324) is [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate.
What is the SMILES notation for [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate?
The canonical SMILES for [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate is CCCCC[C@H](CCC[C@H](C[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C)OC(C)=O)OC=O.
What is the InChIKey of [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate?
The InChIKey is HSYZXYZDJXKJPS-NLDZOOGBSA-N. The full InChI is InChI=1S/C30H52O6Si/c1-8-9-11-17-27(34-24-31)18-14-19-28(35-25(2)32)22-29(36-37(6,7)30(3,4)5)20-21-33-23-26-15-12-10-13-16-26/h10,12-13,15-16,24,27-29H,8-9,11,14,17-23H2,1-7H3/t27-,28-,29+/m1/s1.
What are the key properties of [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate?
[(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate has a molecular weight of 536.83 g/mol, XLogP of 7.60, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-formyloxy-1-phenylmethoxytetradecan-5-yl] acetate is sourced from PubChem (CID 23328324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).