methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate

C48H90O9Si3 — CID 10985790

IUPACmethyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H90O9Si3/c1-32(24-29-40(49)53-17)43(56-59(20,21)47(10,11)12)35(4)41(50)34(3)42(51)36(5)45(54-31-38-25-27-39(52-16)28-26-38)37(6)44(57-60(22,23)48(13,14)15)33(2)30-55-58(18,19)46(7,8)9/h24-29,32-37,42-45,51H,30-31H2,1-23H3/b29-24+/t32-,33+,34-,35+,36-,37-,42+,43+,44-,45-/m0/s1
InChIKeyIOJBHKLOEMSFLF-DEYAOYCHSA-N
MW895.50 g/mol
LogP11.86
Rot. Bonds23

About methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate

methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate (PubChem CID 10985790) has the molecular formula C48H90O9Si3 and a molecular weight of 895.50 g/mol. Its IUPAC name is methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
PubChem CID10985790
Molecular FormulaC48H90O9Si3
Molecular Weight895.50 g/mol
Exact Mass894.59
IUPAC Namemethyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H90O9Si3/c1-32(24-29-40(49)53-17)43(56-59(20,21)47(10,11)12)35(4)41(50)34(3)42(51)36(5)45(54-31-38-25-27-39(52-16)28-26-38)37(6)44(57-60(22,23)48(13,14)15)33(2)30-55-58(18,19)46(7,8)9/h24-29,32-37,42-45,51H,30-31H2,1-23H3/b29-24+/t32-,33+,34-,35+,36-,37-,42+,43+,44-,45-/m0/s1
InChIKeyIOJBHKLOEMSFLF-DEYAOYCHSA-N
XLogP11.86
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.50
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate with MolForge

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Related Compounds

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(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
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tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
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CID 59015200
(2S,3R,4R,5R,6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 59891908
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
methyl (2R,3S,4S,5S,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,5,11,17-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-19-[(4-methoxyphenyl)methoxy]-2,4,10,12,14,16,18,20-octamethyl-7-oxotetracosa-8,13,21,23-tetraenoate
CID 11194132
tert-butyl-[(Z,2S,3S,4S)-6-iodo-1-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-en-3-yl]oxy-dimethylsilane
CID 16732701
(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentyl]-5-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762099
(Z,3R,4S,7S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-5-ene-1,7-diol
CID 154707062

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate?
The IUPAC name of methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate (CID 10985790) is methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate.
What is the SMILES notation for methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate?
The canonical SMILES for methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate is COC(=O)/C=C/[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate?
The InChIKey is IOJBHKLOEMSFLF-DEYAOYCHSA-N. The full InChI is InChI=1S/C48H90O9Si3/c1-32(24-29-40(49)53-17)43(56-59(20,21)47(10,11)12)35(4)41(50)34(3)42(51)36(5)45(54-31-38-25-27-39(52-16)28-26-38)37(6)44(57-60(22,23)48(13,14)15)33(2)30-55-58(18,19)46(7,8)9/h24-29,32-37,42-45,51H,30-31H2,1-23H3/b29-24+/t32-,33+,34-,35+,36-,37-,42+,43+,44-,45-/m0/s1.
What are the key properties of methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate?
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate has a molecular weight of 895.50 g/mol, XLogP of 11.86, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate is sourced from PubChem (CID 10985790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).