S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate

C31H58O4SSi — CID 10257105

IUPACS-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)[C@H](CC)C(=O)SC(C)(C)C
InChIInChI=1S/C31H58O4SSi/c1-16-21(4)28(35-37(14,15)31(11,12)13)24(7)26(32)22(5)18-20(3)19-23(6)27(33)25(17-2)29(34)36-30(8,9)10/h18,22-25,27-28,33H,4,16-17,19H2,1-3,5-15H3/b20-18+/t22-,23+,24-,25+,27+,28-/m1/s1
InChIKeyDVXQRISPZLZJHJ-COZCUYRJSA-N
MW554.95 g/mol
LogP8.60
Rot. Bonds14

About S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate

S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate (PubChem CID 10257105) has the molecular formula C31H58O4SSi and a molecular weight of 554.95 g/mol. Its IUPAC name is S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate.

Molecular Properties

Compound NameS-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate
PubChem CID10257105
Molecular FormulaC31H58O4SSi
Molecular Weight554.95 g/mol
Exact Mass554.38
IUPAC NameS-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)[C@H](CC)C(=O)SC(C)(C)C
InChIInChI=1S/C31H58O4SSi/c1-16-21(4)28(35-37(14,15)31(11,12)13)24(7)26(32)22(5)18-20(3)19-23(6)27(33)25(17-2)29(34)36-30(8,9)10/h18,22-25,27-28,33H,4,16-17,19H2,1-3,5-15H3/b20-18+/t22-,23+,24-,25+,27+,28-/m1/s1
InChIKeyDVXQRISPZLZJHJ-COZCUYRJSA-N
XLogP8.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
CID 45359301
methyl (E,2R,3R,4R,8S,10R,11S,12R)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
CID 38357351
methyl (E,2R,3S,4S,8R,10S,11S,12S)-3,11-dihydroxy-2,4,6,8,10,12-hexamethyl-9-oxotetradec-6-enoate
CID 162823324
S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
CID 102374118
2-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoic acid
CID 14412199
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
CID 139994433
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
S-ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylbutanethioate
CID 10850104
(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963
(2R,4R,6E,8R,9R,10E)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8,10-pentamethyldodeca-6,10-dienoic acid
CID 102342235
(E,2S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,9-dimethyldec-3-en-5-one
CID 102009682
(3R,4R)-4-[(2R,6S,8R,9S,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
CID 91121035

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate?
The IUPAC name of S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate (CID 10257105) is S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate.
What is the SMILES notation for S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate?
The canonical SMILES for S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@H](C)[C@H](O)[C@H](CC)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate?
The InChIKey is DVXQRISPZLZJHJ-COZCUYRJSA-N. The full InChI is InChI=1S/C31H58O4SSi/c1-16-21(4)28(35-37(14,15)31(11,12)13)24(7)26(32)22(5)18-20(3)19-23(6)27(33)25(17-2)29(34)36-30(8,9)10/h18,22-25,27-28,33H,4,16-17,19H2,1-3,5-15H3/b20-18+/t22-,23+,24-,25+,27+,28-/m1/s1.
What are the key properties of S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate?
S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate has a molecular weight of 554.95 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (E,2S,3S,4S,8R,10S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-3-hydroxy-4,6,8,10-tetramethyl-12-methylidene-9-oxotetradec-6-enethioate is sourced from PubChem (CID 10257105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).