(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol

C48H83ClO10Si2 — CID 24866235

IUPAC(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol
SMILESC=CC[C@H](OC)[C@H](OCc1ccc(OC)cc1)[C@@H](O)/C=C(\C)CC[C@H]1O[C@@]2(CC[C@H](C)[C@@]3(C[C@H](O[Si](CC)(CC)CC)[C@H](CCO[Si](C)(C)C(C)(C)C)O3)O2)C[C@@H](OC)[C@@H]1Cl
InChIInChI=1S/C48H83ClO10Si2/c1-15-19-41(52-11)45(54-33-36-21-23-37(51-10)24-22-36)38(50)30-34(5)20-25-40-44(49)43(53-12)31-47(56-40)28-26-35(6)48(59-47)32-42(58-61(16-2,17-3)18-4)39(57-48)27-29-55-60(13,14)46(7,8)9/h15,21-24,30,35,38-45,50H,1,16-20,25-29,31-33H2,2-14H3/b34-30+/t35-,38-,39-,40+,41-,42-,43+,44+,45+,47+,48+/m0/s1
InChIKeyFDKHATBETLUROC-GICMLICMSA-N
MW911.81 g/mol
LogP11.10
Rot. Bonds23

About (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol

(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol (PubChem CID 24866235) has the molecular formula C48H83ClO10Si2 and a molecular weight of 911.81 g/mol. Its IUPAC name is (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol.

Molecular Properties

Compound Name(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol
PubChem CID24866235
Molecular FormulaC48H83ClO10Si2
Molecular Weight911.81 g/mol
Exact Mass910.52
IUPAC Name(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol
SMILESC=CC[C@H](OC)[C@H](OCc1ccc(OC)cc1)[C@@H](O)/C=C(\C)CC[C@H]1O[C@@]2(CC[C@H](C)[C@@]3(C[C@H](O[Si](CC)(CC)CC)[C@H](CCO[Si](C)(C)C(C)(C)C)O3)O2)C[C@@H](OC)[C@@H]1Cl
InChIInChI=1S/C48H83ClO10Si2/c1-15-19-41(52-11)45(54-33-36-21-23-37(51-10)24-22-36)38(50)30-34(5)20-25-40-44(49)43(53-12)31-47(56-40)28-26-35(6)48(59-47)32-42(58-61(16-2,17-3)18-4)39(57-48)27-29-55-60(13,14)46(7,8)9/h15,21-24,30,35,38-45,50H,1,16-20,25-29,31-33H2,2-14H3/b34-30+/t35-,38-,39-,40+,41-,42-,43+,44+,45+,47+,48+/m0/s1
InChIKeyFDKHATBETLUROC-GICMLICMSA-N
XLogP11.10
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.81
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol with MolForge

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Related Compounds

(2S,3S,5R,7R,9R,10S,11R,15S)-9-[(3S,4S,5R)-5-[(2S,3S,6R,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-(2-hydroxyethyl)oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-3-methyl-4,5-bis(triethylsilyloxy)pentyl]-10-chloro-3-(2-hydroxybut-3-enyl)-11-methoxy-15-methyl-4,6,8-trioxadispiro[4.1.57.35]pentadecan-2-ol
CID 57380567
(3S,4R,5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-triethylsilyloxyhept-1-en-3-ol
CID 10672851
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
CID 10746096
(E,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hept-2-ene-1,6-diol
CID 11761109
(1R)-1-[(2S,4S,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyloxolan-2-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 10502461
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpent-3-en-2-ol
CID 25257485
(E,2R,3S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,5-dimethylhex-4-en-3-ol
CID 134841574
tert-butyl-[(4S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]dodec-1-en-4-yl]oxy-dimethylsilane
CID 11505055
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859

Frequently Asked Questions

What is the IUPAC name of (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol?
The IUPAC name of (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol (CID 24866235) is (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol.
What is the SMILES notation for (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol?
The canonical SMILES for (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol is C=CC[C@H](OC)[C@H](OCc1ccc(OC)cc1)[C@@H](O)/C=C(\C)CC[C@H]1O[C@@]2(CC[C@H](C)[C@@]3(C[C@H](O[Si](CC)(CC)CC)[C@H](CCO[Si](C)(C)C(C)(C)C)O3)O2)C[C@@H](OC)[C@@H]1Cl.
What is the InChIKey of (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol?
The InChIKey is FDKHATBETLUROC-GICMLICMSA-N. The full InChI is InChI=1S/C48H83ClO10Si2/c1-15-19-41(52-11)45(54-33-36-21-23-37(51-10)24-22-36)38(50)30-34(5)20-25-40-44(49)43(53-12)31-47(56-40)28-26-35(6)48(59-47)32-42(58-61(16-2,17-3)18-4)39(57-48)27-29-55-60(13,14)46(7,8)9/h15,21-24,30,35,38-45,50H,1,16-20,25-29,31-33H2,2-14H3/b34-30+/t35-,38-,39-,40+,41-,42-,43+,44+,45+,47+,48+/m0/s1.
What are the key properties of (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol?
(3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol has a molecular weight of 911.81 g/mol, XLogP of 11.10, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6R,7S)-1-[(2S,3S,5R,7R,9R,10S,11R,15S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-chloro-11-methoxy-15-methyl-2-triethylsilyloxy-4,6,8-trioxadispiro[4.1.57.35]pentadecan-9-yl]-7-methoxy-6-[(4-methoxyphenyl)methoxy]-3-methyldeca-3,9-dien-5-ol is sourced from PubChem (CID 24866235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).