(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol

C30H54O4Si — CID 102465386

IUPAC(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)[C@H](OC)[C@H](C)COCc1ccccc1
InChIInChI=1S/C30H54O4Si/c1-12-16-27(34-35(10,11)30(6,7)8)25(5)28(31)22(2)19-23(3)29(32-9)24(4)20-33-21-26-17-14-13-15-18-26/h13-15,17-19,23-25,27-29,31H,12,16,20-21H2,1-11H3/b22-19+/t23-,24-,25+,27+,28+,29+/m1/s1
InChIKeyQDJKSQSZVWKVND-ZFYQGXCNSA-N
MW506.84 g/mol
LogP7.62
Rot. Bonds15

About (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol

(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol (PubChem CID 102465386) has the molecular formula C30H54O4Si and a molecular weight of 506.84 g/mol. Its IUPAC name is (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol.

Molecular Properties

Compound Name(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
PubChem CID102465386
Molecular FormulaC30H54O4Si
Molecular Weight506.84 g/mol
Exact Mass506.38
IUPAC Name(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)[C@H](OC)[C@H](C)COCc1ccccc1
InChIInChI=1S/C30H54O4Si/c1-12-16-27(34-35(10,11)30(6,7)8)25(5)28(31)22(2)19-23(3)29(32-9)24(4)20-33-21-26-17-14-13-15-18-26/h13-15,17-19,23-25,27-29,31H,12,16,20-21H2,1-11H3/b22-19+/t23-,24-,25+,27+,28+,29+/m1/s1
InChIKeyQDJKSQSZVWKVND-ZFYQGXCNSA-N
XLogP7.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 57.62
H-Bond Donors ≤ 51
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

(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380
(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
(3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyoct-1-en-3-ol
CID 46910423
[(E,4R,5R,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethyl-9-phenylmethoxynon-2-enoxy]-tert-butyl-dimethylsilane
CID 11763772
tert-butyl-[(E,2S,3R,4S)-2,4-dimethyl-1-phenylmethoxy-7-triethylsilyloxyhept-5-en-3-yl]oxy-dimethylsilane
CID 102121767
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
CID 174039793
(3R,5R,7S,10R,11S,12R)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10,12-dimethyl-13-phenylmethoxytridec-1-ene-5,7-diol
CID 11763383
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
(E,2S,3R)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-1-phenylmethoxyhept-4-en-3-ol
CID 101339682

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol?
The IUPAC name of (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol (CID 102465386) is (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol.
What is the SMILES notation for (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol?
The canonical SMILES for (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol is CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)/C(C)=C/[C@@H](C)[C@H](OC)[C@H](C)COCc1ccccc1.
What is the InChIKey of (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol?
The InChIKey is QDJKSQSZVWKVND-ZFYQGXCNSA-N. The full InChI is InChI=1S/C30H54O4Si/c1-12-16-27(34-35(10,11)30(6,7)8)25(5)28(31)22(2)19-23(3)29(32-9)24(4)20-33-21-26-17-14-13-15-18-26/h13-15,17-19,23-25,27-29,31H,12,16,20-21H2,1-11H3/b22-19+/t23-,24-,25+,27+,28+,29+/m1/s1.
What are the key properties of (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol?
(E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol has a molecular weight of 506.84 g/mol, XLogP of 7.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,6R,9R,10S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-5,7,9,11-tetramethyl-12-phenylmethoxydodec-7-en-6-ol is sourced from PubChem (CID 102465386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).