(2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide

C24H47NO4Si — CID 66572021

IUPAC(2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide
SMILESC#C[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C24H47NO4Si/c1-13-18(3)22(26)19(4)16-17(2)14-15-21(20(5)23(27)25(9)28-10)29-30(11,12)24(6,7)8/h1,17-22,26H,14-16H2,2-12H3/t17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyPOUSUEYHLBDYIF-LLTZGFESSA-N
MW441.73 g/mol
LogP5.11
Rot. Bonds12

About (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide

(2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide (PubChem CID 66572021) has the molecular formula C24H47NO4Si and a molecular weight of 441.73 g/mol. Its IUPAC name is (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide.

Molecular Properties

Compound Name(2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide
PubChem CID66572021
Molecular FormulaC24H47NO4Si
Molecular Weight441.73 g/mol
Exact Mass441.33
IUPAC Name(2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide
SMILESC#C[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C24H47NO4Si/c1-13-18(3)22(26)19(4)16-17(2)14-15-21(20(5)23(27)25(9)28-10)29-30(11,12)24(6,7)8/h1,17-22,26H,14-16H2,2-12H3/t17-,18-,19-,20-,21+,22-/m0/s1
InChIKeyPOUSUEYHLBDYIF-LLTZGFESSA-N
XLogP5.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.73
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide with MolForge

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N,2,4-trimethyl-5-oxopentanamide
CID 18678788
(2R,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-N-methoxy-N,2,4,9-tetramethyl-5-oxodec-8-enamide
CID 11281464
(2R,3R)-3-hydroxy-N-methoxy-N,2-dimethylpent-4-ynamide
CID 11116505
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-N-methoxy-N,3,3-trimethylbutanamide
CID 11109525
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N,2-dimethyl-7-oxoheptanamide
CID 58077726
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyloct-7-ynoic acid
CID 135039835
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-yn-1-ol
CID 10595476
(2R,3S)-N,3-dimethoxy-N,2-dimethylpentanamide
CID 71492099
(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal
CID 11387676
(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
CID 101199274
methyl (2E,4E,6S,7S,10S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,10,12-tetramethyltrideca-2,4-dienoate
CID 11069627

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide?
The IUPAC name of (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide (CID 66572021) is (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide.
What is the SMILES notation for (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide?
The canonical SMILES for (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide is C#C[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)N(C)OC.
What is the InChIKey of (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide?
The InChIKey is POUSUEYHLBDYIF-LLTZGFESSA-N. The full InChI is InChI=1S/C24H47NO4Si/c1-13-18(3)22(26)19(4)16-17(2)14-15-21(20(5)23(27)25(9)28-10)29-30(11,12)24(6,7)8/h1,17-22,26H,14-16H2,2-12H3/t17-,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide?
(2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide has a molecular weight of 441.73 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S,8S,9R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-N-methoxy-N,2,6,8,10-pentamethyldodec-11-ynamide is sourced from PubChem (CID 66572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).