[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate

C52H98O5Si3 — CID 56930163

IUPAC[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
SMILESCC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H](/C=C(C)/C=C/CCCCC)C[C@H](C)CC#CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H98O5Si3/c1-23-26-29-30-32-34-42(5)39-45(38-41(4)33-28-25-3)54-49(53)44(7)48(57-60(21,22)52(14,15)16)40-43(6)36-37-47(56-59(19,20)51(11,12)13)46(35-31-27-24-2)55-58(17,18)50(8,9)10/h32,34,39,41,43-48H,23,26,29-31,33,35-38,40H2,1-22H3/b34-32+,42-39+/t41-,43+,44-,45+,46+,47+,48-/m1/s1
InChIKeyDIMVKLGSFBLHHB-UTNKQSNBSA-N
MW887.61 g/mol
LogP15.84
Rot. Bonds26

About [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate

[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate (PubChem CID 56930163) has the molecular formula C52H98O5Si3 and a molecular weight of 887.61 g/mol. Its IUPAC name is [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate.

Molecular Properties

Compound Name[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
PubChem CID56930163
Molecular FormulaC52H98O5Si3
Molecular Weight887.61 g/mol
Exact Mass886.67
IUPAC Name[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate
SMILESCC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H](/C=C(C)/C=C/CCCCC)C[C@H](C)CC#CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C52H98O5Si3/c1-23-26-29-30-32-34-42(5)39-45(38-41(4)33-28-25-3)54-49(53)44(7)48(57-60(21,22)52(14,15)16)40-43(6)36-37-47(56-59(19,20)51(11,12)13)46(35-31-27-24-2)55-58(17,18)50(8,9)10/h32,34,39,41,43-48H,23,26,29-31,33,35-38,40H2,1-22H3/b34-32+,42-39+/t41-,43+,44-,45+,46+,47+,48-/m1/s1
InChIKeyDIMVKLGSFBLHHB-UTNKQSNBSA-N
XLogP15.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.61
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate with MolForge

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Related Compounds

ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(3R,4R,6S,9S,10S,16R,18S)-4,9,10-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-1-oxacyclooctadec-13-yn-2-one
CID 56930302
[(1R,2E)-1-[(2R,5R)-5-but-2-ynyloxolan-2-yl]-5-methylhexa-2,4-dienyl] 2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylstannylbut-3-enyl]-3-methyloxolan-2-yl]acetate
CID 72374789
[(1R,2E)-1-[(2R,5R)-5-but-2-ynyloxolan-2-yl]-5-methylhexa-2,4-dienyl] 2-[(2S,3R,5R)-3-methyl-5-[(E,1S,2R,6R,7S,9R,10S)-1,2,7-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,10-trimethyl-3-methylidene-9-triethylsilyloxytridec-4-en-11-ynyl]oxolan-2-yl]acetate
CID 72374791
(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-18-triethylsilyloxy-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-en-20-yn-4-one
CID 72374906
(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-en-20-yn-4-one
CID 72374907
methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134901236
(1R,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971
methyl (2R,5Z,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134976161
[(4Z)-7-methoxy-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 23069876
[(4Z)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
CID 23078984
[(13E)-4,9-diacetyloxy-3,6,16-trimethyl-18-[(1E,3E)-2-methylnona-1,3-dienyl]-2-oxo-1-oxacyclooctadec-13-en-10-yl] acetate
CID 59614505

Frequently Asked Questions

What is the IUPAC name of [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate?
The IUPAC name of [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate (CID 56930163) is [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate.
What is the SMILES notation for [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate?
The canonical SMILES for [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate is CC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O[C@H](/C=C(C)/C=C/CCCCC)C[C@H](C)CC#CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate?
The InChIKey is DIMVKLGSFBLHHB-UTNKQSNBSA-N. The full InChI is InChI=1S/C52H98O5Si3/c1-23-26-29-30-32-34-42(5)39-45(38-41(4)33-28-25-3)54-49(53)44(7)48(57-60(21,22)52(14,15)16)40-43(6)36-37-47(56-59(19,20)51(11,12)13)46(35-31-27-24-2)55-58(17,18)50(8,9)10/h32,34,39,41,43-48H,23,26,29-31,33,35-38,40H2,1-22H3/b34-32+,42-39+/t41-,43+,44-,45+,46+,47+,48-/m1/s1.
What are the key properties of [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate?
[(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate has a molecular weight of 887.61 g/mol, XLogP of 15.84, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7S,8E,10E)-5,9-dimethylhexadeca-8,10-dien-2-yn-7-yl] (2R,3R,5S,8S,9S)-3,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2,5-dimethyltetradec-12-ynoate is sourced from PubChem (CID 56930163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).