[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate

C52H64O15 — CID 91158018

IUPAC[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCOC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(c(O[C@@H]5O[C@@H]6CO[C@@H](C)OC6[C@H](O)[C@H]5O)c3C[C@H]3COC(=O)C32)OCO4)cc1OC
InChIInChI=1S/C52H64O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-59-52(56)67-47-38(57-3)27-34(28-39(47)58-4)42-36-29-40-49(63-32-62-40)46(37(36)26-35-30-61-50(55)43(35)42)66-51-45(54)44(53)48-41(65-51)31-60-33(2)64-48/h6-7,9-10,12-13,15-16,18-19,21-22,27-29,33,35,41-45,48,51,53-54H,5,8,11,14,17,20,23-26,30-32H2,1-4H3/t33-,35+,41-,42-,43?,44-,45-,48?,51+/m1/s1
InChIKeyOAGBUTVTKNQBSG-QLLLTVMVSA-N
MW929.07 g/mol
LogP8.49
Rot. Bonds21

About [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate

[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate (PubChem CID 91158018) has the molecular formula C52H64O15 and a molecular weight of 929.07 g/mol. Its IUPAC name is [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate.

Molecular Properties

Compound Name[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate
PubChem CID91158018
Molecular FormulaC52H64O15
Molecular Weight929.07 g/mol
Exact Mass928.42
IUPAC Name[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCCOC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(c(O[C@@H]5O[C@@H]6CO[C@@H](C)OC6[C@H](O)[C@H]5O)c3C[C@H]3COC(=O)C32)OCO4)cc1OC
InChIInChI=1S/C52H64O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-59-52(56)67-47-38(57-3)27-34(28-39(47)58-4)42-36-29-40-49(63-32-62-40)46(37(36)26-35-30-61-50(55)43(35)42)66-51-45(54)44(53)48-41(65-51)31-60-33(2)64-48/h6-7,9-10,12-13,15-16,18-19,21-22,27-29,33,35,41-45,48,51,53-54H,5,8,11,14,17,20,23-26,30-32H2,1-4H3/t33-,35+,41-,42-,43?,44-,45-,48?,51+/m1/s1
InChIKeyOAGBUTVTKNQBSG-QLLLTVMVSA-N
XLogP8.49
TPSA176.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.07
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate with MolForge

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Related Compounds

[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] [(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl] carbonate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[(9Z,12Z)-octadeca-9,12-dienyl]carbamate;[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate
CID 159617284
4-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3415865
(5aR,8aR,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 162913659
(5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 124903538
[4-[(5S,5aR,8aR,9R)-5-[[(2R,7S,8S,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] benzyl carbonate
CID 175674966
4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3581045
[4-[(8aR,9R)-5-[[(2R,4aS,6R,7S,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate
CID 90664168
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] tert-butyl [(9Z,12Z)-octadeca-9,12-dienyl] phosphite
CID 59516335
(5aS,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6713270
(5aS,8aR,9S)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11864334
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-4-yl]oxy]oxane-2-carboxylate
CID 10723637
[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
CID 162728271

Frequently Asked Questions

What is the IUPAC name of [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate?
The IUPAC name of [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate (CID 91158018) is [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate.
What is the SMILES notation for [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate?
The canonical SMILES for [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate is CCC=CCC=CCC=CCC=CCC=CCC=CCCCOC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(c(O[C@@H]5O[C@@H]6CO[C@@H](C)OC6[C@H](O)[C@H]5O)c3C[C@H]3COC(=O)C32)OCO4)cc1OC.
What is the InChIKey of [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate?
The InChIKey is OAGBUTVTKNQBSG-QLLLTVMVSA-N. The full InChI is InChI=1S/C52H64O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-59-52(56)67-47-38(57-3)27-34(28-39(47)58-4)42-36-29-40-49(63-32-62-40)46(37(36)26-35-30-61-50(55)43(35)42)66-51-45(54)44(53)48-41(65-51)31-60-33(2)64-48/h6-7,9-10,12-13,15-16,18-19,21-22,27-29,33,35,41-45,48,51,53-54H,5,8,11,14,17,20,23-26,30-32H2,1-4H3/t33-,35+,41-,42-,43?,44-,45-,48?,51+/m1/s1.
What are the key properties of [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate?
[4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate has a molecular weight of 929.07 g/mol, XLogP of 8.49, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5aR,9R)-4-[[(2R,4aR,6S,7R,8R)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] docosa-4,7,10,13,16,19-hexaenyl carbonate is sourced from PubChem (CID 91158018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).