(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

C23H44O5Si — CID 10916966

IUPAC(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
SMILESC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)20(26)17(3)21(27)23(7,8)18(15-19(24)25)28-29(9,10)22(4,5)6/h11,16-18,20,26H,1,12-15H2,2-10H3,(H,24,25)/t16-,17+,18-,20-/m0/s1
InChIKeyOFIKBZUYKUKBNG-DMUMMCEESA-N
MW428.69 g/mol
LogP5.44
Rot. Bonds13

About (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid

(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (PubChem CID 10916966) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
PubChem CID10916966
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
SMILESC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)20(26)17(3)21(27)23(7,8)18(15-19(24)25)28-29(9,10)22(4,5)6/h11,16-18,20,26H,1,12-15H2,2-10H3,(H,24,25)/t16-,17+,18-,20-/m0/s1
InChIKeyOFIKBZUYKUKBNG-DMUMMCEESA-N
XLogP5.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid (CID 10916966) is (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is C=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
The InChIKey is OFIKBZUYKUKBNG-DMUMMCEESA-N. The full InChI is InChI=1S/C23H44O5Si/c1-11-12-13-14-16(2)20(26)17(3)21(27)23(7,8)18(15-19(24)25)28-29(9,10)22(4,5)6/h11,16-18,20,26H,1,12-15H2,2-10H3,(H,24,25)/t16-,17+,18-,20-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid?
(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid has a molecular weight of 428.69 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 10916966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).