[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate

C41H56O8 — CID 10146529

IUPAC[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC
InChIInChI=1S/C41H56O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(42)49-40-35(44-2)24-30(25-36(40)45-3)38-32-26-34-33(47-28-48-34)23-29(32)22-31-27-46-41(43)39(31)38/h11-12,23-26,31,38-39H,4-10,13-22,27-28H2,1-3H3/b12-11+/t31-,38+,39-/m0/s1
InChIKeyWUBJAMFPQIVGQK-QPVISQTKSA-N
MW676.89 g/mol
LogP9.63
Rot. Bonds21

About [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate

[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate (PubChem CID 10146529) has the molecular formula C41H56O8 and a molecular weight of 676.89 g/mol. Its IUPAC name is [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate.

Molecular Properties

Compound Name[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate
PubChem CID10146529
Molecular FormulaC41H56O8
Molecular Weight676.89 g/mol
Exact Mass676.40
IUPAC Name[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC
InChIInChI=1S/C41H56O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(42)49-40-35(44-2)24-30(25-36(40)45-3)38-32-26-34-33(47-28-48-34)23-29(32)22-31-27-46-41(43)39(31)38/h11-12,23-26,31,38-39H,4-10,13-22,27-28H2,1-3H3/b12-11+/t31-,38+,39-/m0/s1
InChIKeyWUBJAMFPQIVGQK-QPVISQTKSA-N
XLogP9.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.89
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-phenylcarbamate
CID 10141899
[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] undecanoate
CID 71727587
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
methyl (5R,5aS,8aR)-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole-2-carboxylate
CID 11123318
2-[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 127042594
5-[4-[2-(4-aminophenyl)ethyl]-3,5-dimethoxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 171535272
(3aS,4R,9aR)-6,7-dihydroxy-4-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
CID 10937909
(5R,5aR,8aR)-5-(2-methoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 139235908
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
(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
[4-[(5S,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
CID 11091490
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate?
The IUPAC name of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate (CID 10146529) is [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate.
What is the SMILES notation for [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate?
The canonical SMILES for [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)Oc1c(OC)cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc1OC.
What is the InChIKey of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate?
The InChIKey is WUBJAMFPQIVGQK-QPVISQTKSA-N. The full InChI is InChI=1S/C41H56O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37(42)49-40-35(44-2)24-30(25-36(40)45-3)38-32-26-34-33(47-28-48-34)23-29(32)22-31-27-46-41(43)39(31)38/h11-12,23-26,31,38-39H,4-10,13-22,27-28H2,1-3H3/b12-11+/t31-,38+,39-/m0/s1.
What are the key properties of [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate?
[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate has a molecular weight of 676.89 g/mol, XLogP of 9.63, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] (E)-icos-11-enoate is sourced from PubChem (CID 10146529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).