(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one

C32H58O6Si2 — CID 156755185

IUPAC(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H58O6Si2/c1-23-27(37-39(9,10)31(3,4)5)25(29(33)35-23)21-19-17-15-13-14-16-18-20-22-26-28(24(2)36-30(26)34)38-40(11,12)32(6,7)8/h21-24,27-28H,13-20H2,1-12H3/b25-21+,26-22+/t23-,24-,27+,28+/m0/s1
InChIKeyUNXUZTXFKHMHFG-BHQWBTBZSA-N
MW594.98 g/mol
LogP8.63
Rot. Bonds13

About (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one

(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one (PubChem CID 156755185) has the molecular formula C32H58O6Si2 and a molecular weight of 594.98 g/mol. Its IUPAC name is (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
PubChem CID156755185
Molecular FormulaC32H58O6Si2
Molecular Weight594.98 g/mol
Exact Mass594.38
IUPAC Name(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one
SMILESC[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H58O6Si2/c1-23-27(37-39(9,10)31(3,4)5)25(29(33)35-23)21-19-17-15-13-14-16-18-20-22-26-28(24(2)36-30(26)34)38-40(11,12)32(6,7)8/h21-24,27-28H,13-20H2,1-12H3/b25-21+,26-22+/t23-,24-,27+,28+/m0/s1
InChIKeyUNXUZTXFKHMHFG-BHQWBTBZSA-N
XLogP8.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,4S,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
CID 162941518
(3E,4S,5S)-4-hydroxy-5-methyl-3-undec-10-enylideneoxolan-2-one
CID 10084290
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(3-iodopropyl)pyrrolidine-2,5-dione
CID 10815976
(1R,2R,3R,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyl-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 11327996
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
4-[6-[tert-butyl(dimethyl)silyl]oxycyclodecylidene]butan-1-ol
CID 10427395
tert-butyl-[(1R,2E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-butylidene-3-methylidenecyclopentyl]oxy-dimethylsilane
CID 102472548
(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-oct-1-enyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 68733852
6-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpiperidin-2-one
CID 67622098

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one?
The IUPAC name of (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one (CID 156755185) is (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one?
The canonical SMILES for (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one is C[C@@H]1OC(=O)/C(=C/CCCCCCCC/C=C2/C(=O)O[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one?
The InChIKey is UNXUZTXFKHMHFG-BHQWBTBZSA-N. The full InChI is InChI=1S/C32H58O6Si2/c1-23-27(37-39(9,10)31(3,4)5)25(29(33)35-23)21-19-17-15-13-14-16-18-20-22-26-28(24(2)36-30(26)34)38-40(11,12)32(6,7)8/h21-24,27-28H,13-20H2,1-12H3/b25-21+,26-22+/t23-,24-,27+,28+/m0/s1.
What are the key properties of (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one?
(3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one has a molecular weight of 594.98 g/mol, XLogP of 8.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(10E)-10-[(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-oxooxolan-3-ylidene]decylidene]-5-methyloxolan-2-one is sourced from PubChem (CID 156755185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).