[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

C51H73O15P — CID 59516335

IUPAC[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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOP(Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)OC5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC)OC(C)(C)C
InChIInChI=1S/C51H73O15P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-61-67(66-51(3,4)5)65-47-39(55-6)25-33(26-40(47)56-7)42-34-27-37-38(60-31-59-37)28-35(34)46(36-29-58-49(54)43(36)42)64-50-45(53)44(52)48-41(63-50)30-57-32(2)62-48/h12-13,15-16,25-28,32,36,41-46,48,50,52-53H,8-11,14,17-24,29-31H2,1-7H3/b13-12-,16-15-/t32-,36+,41-,42-,43+,44-,45-,46-,48?,50+,67?/m1/s1
InChIKeyDPWDHCFEFDDGCB-ZPKPADAZSA-N
MW957.10 g/mol
LogP9.88
Rot. Bonds24

About [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

[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 (PubChem CID 59516335) has the molecular formula C51H73O15P and a molecular weight of 957.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59516335
Molecular FormulaC51H73O15P
Molecular Weight957.10 g/mol
Exact Mass956.47
IUPAC Name[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
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOP(Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)OC5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC)OC(C)(C)C
InChIInChI=1S/C51H73O15P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-61-67(66-51(3,4)5)65-47-39(55-6)25-33(26-40(47)56-7)42-34-27-37-38(60-31-59-37)28-35(34)46(36-29-58-49(54)43(36)42)64-50-45(53)44(52)48-41(63-50)30-57-32(2)62-48/h12-13,15-16,25-28,32,36,41-46,48,50,52-53H,8-11,14,17-24,29-31H2,1-7H3/b13-12-,16-15-/t32-,36+,41-,42-,43+,44-,45-,46-,48?,50+,67?/m1/s1
InChIKeyDPWDHCFEFDDGCB-ZPKPADAZSA-N
XLogP9.88
TPSA168.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.10
LogP ≤ 59.88
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': 'phosphor', 'substructure': 'N/A'}

Analyze [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 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
(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]-9-(4-tert-butyl-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 172515157
(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]-9-[4-[[(5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]-3,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 175674965
(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]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 56841827
(5R,5aR,8aR,9R)-5-[[(2S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-methyl-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 101060364
(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-methyl-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 129406641
(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7S,8R,8aR)-7,8-dihydroxy-2-methyl-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 50989217
(5S,5aR,8aS,9R)-5-[[(2S,4aR,6R,7R,8S,8aS)-7,8-dihydroxy-2-methyl-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 98456097
[4-[(5S,5aR,8aR,9R)-5-[[(2S,4aR,6R,7S,8S,8aR)-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] dihydrogen phosphate
CID 124762222
(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]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;formic acid
CID 67687620
4-[(5S,5aR,8aR)-5-[(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-dimethoxybenzoic acid
CID 59835559
(5S,5aR,8aR,9R)-5-[[(4aR,7R,8R,8aS)-7,8-dihydroxy-2-(trideuterio(113C)methyl)-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 76973467

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC/C=C\C/C=C\CCCCCCCCOP(Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)OC5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC)OC(C)(C)C.
What is the InChIKey of [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?
The InChIKey is DPWDHCFEFDDGCB-ZPKPADAZSA-N. The full InChI is InChI=1S/C51H73O15P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-61-67(66-51(3,4)5)65-47-39(55-6)25-33(26-40(47)56-7)42-34-27-37-38(60-31-59-37)28-35(34)46(36-29-58-49(54)43(36)42)64-50-45(53)44(52)48-41(63-50)30-57-32(2)62-48/h12-13,15-16,25-28,32,36,41-46,48,50,52-53H,8-11,14,17-24,29-31H2,1-7H3/b13-12-,16-15-/t32-,36+,41-,42-,43+,44-,45-,46-,48?,50+,67?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 957.10 g/mol, XLogP of 9.88, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59516335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).