[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate

C21H40O4Si — CID 173120026

IUPAC[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate
SMILESCC(=O)OC(CC=C(C)CCC[C@H](C)CC(C)(C)C)C(=O)CO[SiH](C)C
InChIInChI=1S/C21H40O4Si/c1-16(10-9-11-17(2)14-21(4,5)6)12-13-20(25-18(3)22)19(23)15-24-26(7)8/h12,17,20,26H,9-11,13-15H2,1-8H3/t17-,20?/m0/s1
InChIKeyPDDCUJLZDQVYGC-DIMJTDRSSA-N
MW384.63 g/mol
LogP5.07
Rot. Bonds12

About [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate

[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate (PubChem CID 173120026) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate
PubChem CID173120026
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate
SMILESCC(=O)OC(CC=C(C)CCC[C@H](C)CC(C)(C)C)C(=O)CO[SiH](C)C
InChIInChI=1S/C21H40O4Si/c1-16(10-9-11-17(2)14-21(4,5)6)12-13-20(25-18(3)22)19(23)15-24-26(7)8/h12,17,20,26H,9-11,13-15H2,1-8H3/t17-,20?/m0/s1
InChIKeyPDDCUJLZDQVYGC-DIMJTDRSSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z,10S)-11-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-oxoundec-5-en-3-yl] acetate;dichloromethane;[(Z,10S)-11-hydroxy-6,10-dimethyl-2-oxoundec-5-en-3-yl] acetate
CID 162186178
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate
CID 123893018
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
2,2,4,8,10,10-hexamethylundecane
CID 54023173
(E)-2,5,9-trimethylundec-4-ene
CID 157140245
[(5Z,9E)-11-hydroxy-3,6,10-trimethyl-2-oxoundeca-5,9-dien-3-yl] acetate;[(Z,10S)-11-hydroxy-3,6,10-trimethyl-2-oxoundec-5-en-3-yl] acetate;methane
CID 157489069
4,6,6-trimethyl-1-methylsulfanylheptane
CID 130294531
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
(6E,14E,19Z,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908729
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid
CID 87732550

Frequently Asked Questions

What is the IUPAC name of [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate?
The IUPAC name of [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate (CID 173120026) is [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate.
What is the SMILES notation for [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate?
The canonical SMILES for [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate is CC(=O)OC(CC=C(C)CCC[C@H](C)CC(C)(C)C)C(=O)CO[SiH](C)C.
What is the InChIKey of [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate?
The InChIKey is PDDCUJLZDQVYGC-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-16(10-9-11-17(2)14-21(4,5)6)12-13-20(25-18(3)22)19(23)15-24-26(7)8/h12,17,20,26H,9-11,13-15H2,1-8H3/t17-,20?/m0/s1.
What are the key properties of [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate?
[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate has a molecular weight of 384.63 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate is sourced from PubChem (CID 173120026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).