[(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

C37H68Cl2O8Si — CID 162186178

IUPAC[(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
SMILESCC(=O)OC(C/C=C(/C)CCC[C@H](C)CO)C(C)=O.CC(=O)OC(C/C=C(/C)CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)C(C)=O.ClCCl
InChIInChI=1S/C21H40O4Si.C15H26O4.CH2Cl2/c1-16(13-14-20(18(3)22)25-19(4)23)11-10-12-17(2)15-24-26(8,9)21(5,6)7;1-11(6-5-7-12(2)10-16)8-9-15(13(3)17)19-14(4)18;2-1-3/h13,17,20H,10-12,14-15H2,1-9H3;8,12,15-16H,5-7,9-10H2,1-4H3;1H2/b16-13-;11-8-;/t17-,20?;12-,15?;/m00./s1
InChIKeyZPRJJSBERXPOAV-BENHWFNPSA-N
MW739.93 g/mol
LogP9.74
Rot. Bonds20

About [(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

[(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 (PubChem CID 162186178) has the molecular formula C37H68Cl2O8Si and a molecular weight of 739.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162186178
Molecular FormulaC37H68Cl2O8Si
Molecular Weight739.93 g/mol
Exact Mass738.41
IUPAC Name[(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
SMILESCC(=O)OC(C/C=C(/C)CCC[C@H](C)CO)C(C)=O.CC(=O)OC(C/C=C(/C)CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)C(C)=O.ClCCl
InChIInChI=1S/C21H40O4Si.C15H26O4.CH2Cl2/c1-16(13-14-20(18(3)22)25-19(4)23)11-10-12-17(2)15-24-26(8,9)21(5,6)7;1-11(6-5-7-12(2)10-16)8-9-15(13(3)17)19-14(4)18;2-1-3/h13,17,20H,10-12,14-15H2,1-9H3;8,12,15-16H,5-7,9-10H2,1-4H3;1H2/b16-13-;11-8-;/t17-,20?;12-,15?;/m00./s1
InChIKeyZPRJJSBERXPOAV-BENHWFNPSA-N
XLogP9.74
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-1-ol
CID 14758907
[(10S)-1-dimethylsilyloxy-6,10,12,12-tetramethyl-2-oxotridec-5-en-3-yl] acetate
CID 173120026
[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
CID 72723113
(1E,5Z)-11-[tert-butyl(dimethyl)silyl]oxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-ol
CID 22559383
methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
[(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
(Z,9S)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldec-4-enoic acid
CID 87732550
tert-butyl-[(E,2R)-2,4-dimethylhex-4-enoxy]-dimethylsilane
CID 10060311
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
CID 23254785
[6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhexan-2-yl] acetate
CID 102354775
(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-2-en-1-ol
CID 19737479
(E,2S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)non-6-en-1-ol
CID 135019846

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC(C/C=C(/C)CCC[C@H](C)CO)C(C)=O.CC(=O)OC(C/C=C(/C)CCC[C@H](C)CO[Si](C)(C)C(C)(C)C)C(C)=O.ClCCl.
What is the InChIKey of [(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?
The InChIKey is ZPRJJSBERXPOAV-BENHWFNPSA-N. The full InChI is InChI=1S/C21H40O4Si.C15H26O4.CH2Cl2/c1-16(13-14-20(18(3)22)25-19(4)23)11-10-12-17(2)15-24-26(8,9)21(5,6)7;1-11(6-5-7-12(2)10-16)8-9-15(13(3)17)19-14(4)18;2-1-3/h13,17,20H,10-12,14-15H2,1-9H3;8,12,15-16H,5-7,9-10H2,1-4H3;1H2/b16-13-;11-8-;/t17-,20?;12-,15?;/m00./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 739.93 g/mol, XLogP of 9.74, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162186178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).