[(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate

C48H79O12PSi — CID 11309027

IUPAC[(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)O[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CC=O)CC(=O)O1)[C@H](C)[C@@H](OC)/C(C)=C/COCc1ccc(OC)cc1)OCC
InChIInChI=1S/C48H79O12PSi/c1-15-56-61(52,57-16-2)32-47(51)59-45(39(12)48(54-14)38(11)25-27-55-31-40-20-22-42(53-13)23-21-40)30-44(60-62(33(3)4,34(5)6)35(7)8)37(10)19-17-18-36(9)43-28-41(24-26-49)29-46(50)58-43/h17-23,25-26,33-36,39,41,43-45,48H,15-16,24,27-32H2,1-14H3/b18-17+,37-19+,38-25+/t36-,39+,41-,43-,44+,45+,48+/m1/s1
InChIKeyXTIYICMLXDJWFH-QBADXSQYSA-N
MW907.21 g/mol
LogP10.99
Rot. Bonds29

About [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate

[(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate (PubChem CID 11309027) has the molecular formula C48H79O12PSi and a molecular weight of 907.21 g/mol. Its IUPAC name is [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Name[(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate
PubChem CID11309027
Molecular FormulaC48H79O12PSi
Molecular Weight907.21 g/mol
Exact Mass906.51
IUPAC Name[(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)O[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CC=O)CC(=O)O1)[C@H](C)[C@@H](OC)/C(C)=C/COCc1ccc(OC)cc1)OCC
InChIInChI=1S/C48H79O12PSi/c1-15-56-61(52,57-16-2)32-47(51)59-45(39(12)48(54-14)38(11)25-27-55-31-40-20-22-42(53-13)23-21-40)30-44(60-62(33(3)4,34(5)6)35(7)8)37(10)19-17-18-36(9)43-28-41(24-26-49)29-46(50)58-43/h17-23,25-26,33-36,39,41,43-45,48H,15-16,24,27-32H2,1-14H3/b18-17+,37-19+,38-25+/t36-,39+,41-,43-,44+,45+,48+/m1/s1
InChIKeyXTIYICMLXDJWFH-QBADXSQYSA-N
XLogP10.99
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.21
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate with MolForge

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Related Compounds

(2E,4S,6S,7R,8R,9E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethylundeca-2,9-dienal
CID 11061225
[(1E,3R,4S,5S,7S,8E)-1-iodo-3-methoxy-2,4,8-trimethyl-7-tri(propan-2-yl)silyloxydodeca-1,8-dien-10-yn-5-yl] 2-diethoxyphosphorylacetate
CID 71723043
[(1E,3S,5S,6R,7R,8E)-3-[tert-butyl(dimethyl)silyl]oxy-1-iodo-7-methoxy-2,6,8-trimethyl-10-tri(propan-2-yl)silyloxydeca-1,8-dien-5-yl] 2-diethoxyphosphorylacetate
CID 101152827
[(E,2R)-1-[(4-methoxyphenyl)methoxy]-5-[(2R,6R)-6-[(2E,6Z)-4-[(4-methoxyphenyl)methoxy]-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-4-methylpent-4-en-2-yl] 2-diethoxyphosphorylacetate
CID 11262844
[(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-oxoocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
CID 11320583
(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
CID 10860702
[(E,2R,3R)-6-[(2R,6R)-6-[(2E,4R,6Z)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylocta-2,6-dienyl]-4-methylideneoxan-2-yl]-1-[(3,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxy]-5-methylhex-5-en-3-yl] 2-diethoxyphosphorylacetate
CID 101200694
[(1S,4S,5R,6E,8E,10E)-1-hydroxy-5-methoxy-4,6,10-trimethyl-1-[(3R)-2-methyl-3-[(E,3R)-3-[(2R,4S)-4-[[(2S)-3-methyloxiran-2-yl]methyl]-6-oxooxan-2-yl]but-1-enyl]oxiran-2-yl]-11-(2-methyl-1,3-oxazol-4-yl)undeca-6,8,10-trien-3-yl] formate
CID 89140370
tert-butyl-[(3S,4S,5E)-7-[(4-methoxyphenyl)methoxy]-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane
CID 66938059
(2E,6S,7S,8R,9E)-6-hydroxy-8-methoxy-11-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyl-1-(oxan-2-yloxy)undeca-2,9-dien-4-one
CID 11123815
(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol
CID 102461439
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908

Frequently Asked Questions

What is the IUPAC name of [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate?
The IUPAC name of [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate (CID 11309027) is [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate.
What is the SMILES notation for [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate?
The canonical SMILES for [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)O[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/C=C/[C@@H](C)[C@H]1C[C@@H](CC=O)CC(=O)O1)[C@H](C)[C@@H](OC)/C(C)=C/COCc1ccc(OC)cc1)OCC.
What is the InChIKey of [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate?
The InChIKey is XTIYICMLXDJWFH-QBADXSQYSA-N. The full InChI is InChI=1S/C48H79O12PSi/c1-15-56-61(52,57-16-2)32-47(51)59-45(39(12)48(54-14)38(11)25-27-55-31-40-20-22-42(53-13)23-21-40)30-44(60-62(33(3)4,34(5)6)35(7)8)37(10)19-17-18-36(9)43-28-41(24-26-49)29-46(50)58-43/h17-23,25-26,33-36,39,41,43-45,48H,15-16,24,27-32H2,1-14H3/b18-17+,37-19+,38-25+/t36-,39+,41-,43-,44+,45+,48+/m1/s1.
What are the key properties of [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate?
[(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate has a molecular weight of 907.21 g/mol, XLogP of 10.99, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4R,5S,6S,8S,9E,11E,13R)-4-methoxy-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethyl-13-[(2R,4S)-6-oxo-4-(2-oxoethyl)oxan-2-yl]-8-tri(propan-2-yl)silyloxytetradeca-2,9,11-trien-6-yl] 2-diethoxyphosphorylacetate is sourced from PubChem (CID 11309027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).