(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol

C42H76O5Si2 — CID 11018005

IUPAC(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
SMILESC=C/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C42H76O5Si2/c1-19-20-21-31(3)39(45-29-36-22-24-37(44-14)25-23-36)35(7)40(47-49(17,18)42(11,12)13)33(5)27-30(2)26-32(4)38(34(6)28-43)46-48(15,16)41(8,9)10/h19-26,31-35,38-40,43H,1,27-29H2,2-18H3/b21-20-,30-26-/t31-,32-,33-,34-,35+,38+,39-,40+/m0/s1
InChIKeyFMUYGCNFZHWYDB-CGMMJJGTSA-N
MW717.24 g/mol
LogP11.61
Rot. Bonds20

About (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol

(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol (PubChem CID 11018005) has the molecular formula C42H76O5Si2 and a molecular weight of 717.24 g/mol. Its IUPAC name is (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol.

Molecular Properties

Compound Name(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
PubChem CID11018005
Molecular FormulaC42H76O5Si2
Molecular Weight717.24 g/mol
Exact Mass716.52
IUPAC Name(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
SMILESC=C/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO
InChIInChI=1S/C42H76O5Si2/c1-19-20-21-31(3)39(45-29-36-22-24-37(44-14)25-23-36)35(7)40(47-49(17,18)42(11,12)13)33(5)27-30(2)26-32(4)38(34(6)28-43)46-48(15,16)41(8,9)10/h19-26,31-35,38-40,43H,1,27-29H2,2-18H3/b21-20-,30-26-/t31-,32-,33-,34-,35+,38+,39-,40+/m0/s1
InChIKeyFMUYGCNFZHWYDB-CGMMJJGTSA-N
XLogP11.61
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.24
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol with MolForge

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Related Compounds

(2S,3R,4S,8S,9R,10R,11S,12S)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 90829144
(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 (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
[(2S,3R,4R,5Z,8S,9R,10S,11R,12S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-11-(4-methoxyphenoxy)-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-triphenylphosphanium iodide
CID 11787978
(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
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 101257963
methyl (6R,7S,9S,12S,13R,14S,19R,20R,21S,22S)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-[(4-methoxyphenyl)methoxy]-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
CID 91306849
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
tert-butyl-[(1Z,3S,4R,5S,6Z,9S,10R,11R,12S,13S,14Z)-1-iodo-12-(methoxymethoxy)-3,5,7,9,11,13-hexamethyl-10-tri(propan-2-yl)silyloxyheptadeca-1,6,14,16-tetraen-4-yl]oxy-dimethylsilane
CID 134932612
[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
CID 57352140
[(5S,6S,7R,8R,9S,13S,14S,15S)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-phenoxyoctadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 91611529
[(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trienyl]-iodo-triphenyl-λ5-phosphane;tert-butyl-[(3Z,5S,6S,7R,8R,9S,11Z,13S,14R,15R)-14-[tert-butyl(dimethyl)silyl]oxy-16-iodo-6-[(4-methoxyphenyl)methoxy]-5,7,9,11,13,15-hexamethylhexadeca-1,3,11-trien-8-yl]oxy-dimethylsilane;tert-butyl-[(1S,2S,3Z,5S)-3-(3,3-dimethylbutan-2-ylidene)-2,5-dimethylcyclopentyl]oxy-dimethylsilane;tert-butyl-[(1S,2S,5S)-3-(3,3-dimethylbut-1-en-2-yl)-2,5-dimethylcyclopentyl]oxy-dimethylsilane;methane
CID 159049217

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol?
The IUPAC name of (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol (CID 11018005) is (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol.
What is the SMILES notation for (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol?
The canonical SMILES for (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol is C=C/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CO.
What is the InChIKey of (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol?
The InChIKey is FMUYGCNFZHWYDB-CGMMJJGTSA-N. The full InChI is InChI=1S/C42H76O5Si2/c1-19-20-21-31(3)39(45-29-36-22-24-37(44-14)25-23-36)35(7)40(47-49(17,18)42(11,12)13)33(5)27-30(2)26-32(4)38(34(6)28-43)46-48(15,16)41(8,9)10/h19-26,31-35,38-40,43H,1,27-29H2,2-18H3/b21-20-,30-26-/t31-,32-,33-,34-,35+,38+,39-,40+/m0/s1.
What are the key properties of (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol?
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol has a molecular weight of 717.24 g/mol, XLogP of 11.61, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol is sourced from PubChem (CID 11018005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).