[(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

C57H93O13PSi2 — CID 101200694

IUPAC[(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
SMILESC=C1C[C@@H](C/C=C/[C@@H](C/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](/C=C(\C)C[C@@H](OC(=O)CP(=O)(OCC)OCC)[C@@H](COCc2ccc(OC)c(OC)c2)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C57H93O13PSi2/c1-19-65-71(59,66-20-2)41-55(58)69-53(54(64-39-45-24-27-47(60-12)28-25-45)40-63-38-46-26-29-51(61-13)52(37-46)62-14)36-44(5)35-50-34-43(4)33-48(68-50)22-21-23-49(70-73(17,18)57(9,10)11)32-42(3)30-31-67-72(15,16)56(6,7)8/h21,23-30,35,37,48-50,53-54H,4,19-20,22,31-34,36,38-41H2,1-3,5-18H3/b23-21+,42-30-,44-35+/t48-,49+,50-,53-,54-/m1/s1
InChIKeyMMSGKHVNMDDTIT-TUVXFWFYSA-N
MW1073.50 g/mol
LogP14.13
Rot. Bonds31

About [(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

[(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 (PubChem CID 101200694) has the molecular formula C57H93O13PSi2 and a molecular weight of 1073.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101200694
Molecular FormulaC57H93O13PSi2
Molecular Weight1073.50 g/mol
Exact Mass1072.59
IUPAC Name[(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
SMILESC=C1C[C@@H](C/C=C/[C@@H](C/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](/C=C(\C)C[C@@H](OC(=O)CP(=O)(OCC)OCC)[C@@H](COCc2ccc(OC)c(OC)c2)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C57H93O13PSi2/c1-19-65-71(59,66-20-2)41-55(58)69-53(54(64-39-45-24-27-47(60-12)28-25-45)40-63-38-46-26-29-51(61-13)52(37-46)62-14)36-44(5)35-50-34-43(4)33-48(68-50)22-21-23-49(70-73(17,18)57(9,10)11)32-42(3)30-31-67-72(15,16)56(6,7)8/h21,23-30,35,37,48-50,53-54H,4,19-20,22,31-34,36,38-41H2,1-3,5-18H3/b23-21+,42-30-,44-35+/t48-,49+,50-,53-,54-/m1/s1
InChIKeyMMSGKHVNMDDTIT-TUVXFWFYSA-N
XLogP14.13
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.50
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
CID 102175238
(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol
CID 11187729
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
[(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
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
[(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
(1E,3S,4S,6E)-8-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-1,6-dien-3-ol
CID 59026962
(2S,3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-3,6-bis[(4-methoxyphenyl)methoxy]-N,2,4-trimethylhexanamide
CID 101199274
methyl (2E,5S,6S,7E)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-8-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]octa-2,7-dienoate
CID 11237657
(E,5S,6S,8R)-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4-methoxyphenyl)methoxy]-8-methylnon-2-en-1-ol
CID 53309488

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@@H](C/C=C/[C@@H](C/C(C)=C\CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](/C=C(\C)C[C@@H](OC(=O)CP(=O)(OCC)OCC)[C@@H](COCc2ccc(OC)c(OC)c2)OCc2ccc(OC)cc2)C1.
What is the InChIKey of [(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?
The InChIKey is MMSGKHVNMDDTIT-TUVXFWFYSA-N. The full InChI is InChI=1S/C57H93O13PSi2/c1-19-65-71(59,66-20-2)41-55(58)69-53(54(64-39-45-24-27-47(60-12)28-25-45)40-63-38-46-26-29-51(61-13)52(37-46)62-14)36-44(5)35-50-34-43(4)33-48(68-50)22-21-23-49(70-73(17,18)57(9,10)11)32-42(3)30-31-67-72(15,16)56(6,7)8/h21,23-30,35,37,48-50,53-54H,4,19-20,22,31-34,36,38-41H2,1-3,5-18H3/b23-21+,42-30-,44-35+/t48-,49+,50-,53-,54-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1073.50 g/mol, XLogP of 14.13, 31 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101200694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).