[(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate

C107H208O15Si10 — CID 135069452

IUPAC[(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate
SMILESCC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](CO[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC)[C@@H](C)/C=C(\C)[C@H]1O[Si](c2ccccc2)(c2ccccc2)O[C@@H]([C@@H](C)/C=C(\C)C(=O)OC[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)/C(C)=C\[C@@H]1C
InChIInChI=1S/C107H208O15Si10/c1-38-84(29)76-85(30)77-86(31)98(113-107-105(120-131(63-26,64-27)65-28)104(119-130(60-23,61-24)62-25)101(116-127(51-14,52-15)53-16)95(112-107)82-110-123(39-2,40-3)41-4)87(32)78-88(33)99-89(34)79-90(35)100(122-132(121-99,93-72-68-66-69-73-93)94-74-70-67-71-75-94)91(36)80-92(37)106(108)109-81-96(114-125(45-8,46-9)47-10)102(117-128(54-17,55-18)56-19)103(118-129(57-20,58-21)59-22)97(115-126(48-11,49-12)50-13)83-111-124(42-5,43-6)44-7/h66-75,78-80,84-87,89,91,95-105,107H,38-65,76-77,81-83H2,1-37H3/b88-78+,90-79-,92-80+/t84-,85-,86-,87-,89-,91-,95+,96-,97-,98+,99+,100+,101+,102-,103-,104-,105-,107-/m0/s1
InChIKeyHAKUJYIUWYQKFF-KMEGMJGMSA-N
MW2015.69 g/mol
LogP30.30
Rot. Bonds68

About [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate

[(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate (PubChem CID 135069452) has the molecular formula C107H208O15Si10 and a molecular weight of 2015.69 g/mol. Its IUPAC name is [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate
PubChem CID135069452
Molecular FormulaC107H208O15Si10
Molecular Weight2015.69 g/mol
Exact Mass2013.32
IUPAC Name[(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate
SMILESCC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](CO[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC)[C@@H](C)/C=C(\C)[C@H]1O[Si](c2ccccc2)(c2ccccc2)O[C@@H]([C@@H](C)/C=C(\C)C(=O)OC[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)/C(C)=C\[C@@H]1C
InChIInChI=1S/C107H208O15Si10/c1-38-84(29)76-85(30)77-86(31)98(113-107-105(120-131(63-26,64-27)65-28)104(119-130(60-23,61-24)62-25)101(116-127(51-14,52-15)53-16)95(112-107)82-110-123(39-2,40-3)41-4)87(32)78-88(33)99-89(34)79-90(35)100(122-132(121-99,93-72-68-66-69-73-93)94-74-70-67-71-75-94)91(36)80-92(37)106(108)109-81-96(114-125(45-8,46-9)47-10)102(117-128(54-17,55-18)56-19)103(118-129(57-20,58-21)59-22)97(115-126(48-11,49-12)50-13)83-111-124(42-5,43-6)44-7/h66-75,78-80,84-87,89,91,95-105,107H,38-65,76-77,81-83H2,1-37H3/b88-78+,90-79-,92-80+/t84-,85-,86-,87-,89-,91-,95+,96-,97-,98+,99+,100+,101+,102-,103-,104-,105-,107-/m0/s1
InChIKeyHAKUJYIUWYQKFF-KMEGMJGMSA-N
XLogP30.30
TPSA146.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds68
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002015.69
LogP ≤ 530.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
The IUPAC name of [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate (CID 135069452) is [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
The canonical SMILES for [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate is CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](CO[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC)[C@@H](C)/C=C(\C)[C@H]1O[Si](c2ccccc2)(c2ccccc2)O[C@@H]([C@@H](C)/C=C(\C)C(=O)OC[C@H](O[Si](CC)(CC)CC)[C@H](O[Si](CC)(CC)CC)[C@@H](O[Si](CC)(CC)CC)[C@H](CO[Si](CC)(CC)CC)O[Si](CC)(CC)CC)/C(C)=C\[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
The InChIKey is HAKUJYIUWYQKFF-KMEGMJGMSA-N. The full InChI is InChI=1S/C107H208O15Si10/c1-38-84(29)76-85(30)77-86(31)98(113-107-105(120-131(63-26,64-27)65-28)104(119-130(60-23,61-24)62-25)101(116-127(51-14,52-15)53-16)95(112-107)82-110-123(39-2,40-3)41-4)87(32)78-88(33)99-89(34)79-90(35)100(122-132(121-99,93-72-68-66-69-73-93)94-74-70-67-71-75-94)91(36)80-92(37)106(108)109-81-96(114-125(45-8,46-9)47-10)102(117-128(54-17,55-18)56-19)103(118-129(57-20,58-21)59-22)97(115-126(48-11,49-12)50-13)83-111-124(42-5,43-6)44-7/h66-75,78-80,84-87,89,91,95-105,107H,38-65,76-77,81-83H2,1-37H3/b88-78+,90-79-,92-80+/t84-,85-,86-,87-,89-,91-,95+,96-,97-,98+,99+,100+,101+,102-,103-,104-,105-,107-/m0/s1.
What are the key properties of [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate?
[(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate has a molecular weight of 2015.69 g/mol, XLogP of 30.30, 68 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S)-2,3,4,5,6-pentakis(triethylsilyloxy)hexyl] (E,4S)-4-[(4S,5S,6E,8S)-5,7-dimethyl-2,2-diphenyl-4-[(E,4S,5R,6S,8S,10S)-4,6,8,10-tetramethyl-5-[(2R,3S,4S,5R,6R)-3,4,5-tris(triethylsilyloxy)-6-(triethylsilyloxymethyl)oxan-2-yl]oxydodec-2-en-2-yl]-5,8-dihydro-4H-1,3,2-dioxasilocin-8-yl]-2-methylpent-2-enoate is sourced from PubChem (CID 135069452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).