(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione

C36H48O8 — CID 46933696

IUPAC(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
SMILESCCCCCCCCO[C@H]1O[C@@H]2COC(=O)CC/C=C/CCC(=O)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H48O8/c1-2-3-4-5-8-17-24-39-36-35(42-26-29-20-13-10-14-21-29)34(41-25-28-18-11-9-12-19-28)33-30(43-36)27-40-31(37)22-15-6-7-16-23-32(38)44-33/h6-7,9-14,18-21,30,33-36H,2-5,8,15-17,22-27H2,1H3/b7-6+/t30-,33-,34+,35-,36+/m1/s1
InChIKeyWVKDNFAROTUEIR-RZNOYIFPSA-N
MW608.77 g/mol
LogP6.84
Rot. Bonds14

About (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione

(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione (PubChem CID 46933696) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione.

Molecular Properties

Compound Name(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
PubChem CID46933696
Molecular FormulaC36H48O8
Molecular Weight608.77 g/mol
Exact Mass608.33
IUPAC Name(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
SMILESCCCCCCCCO[C@H]1O[C@@H]2COC(=O)CC/C=C/CCC(=O)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H48O8/c1-2-3-4-5-8-17-24-39-36-35(42-26-29-20-13-10-14-21-29)34(41-25-28-18-11-9-12-19-28)33-30(43-36)27-40-31(37)22-15-6-7-16-23-32(38)44-33/h6-7,9-14,18-21,30,33-36H,2-5,8,15-17,22-27H2,1H3/b7-6+/t30-,33-,34+,35-,36+/m1/s1
InChIKeyWVKDNFAROTUEIR-RZNOYIFPSA-N
XLogP6.84
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione?
The IUPAC name of (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione (CID 46933696) is (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione.
What is the SMILES notation for (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione?
The canonical SMILES for (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione is CCCCCCCCO[C@H]1O[C@@H]2COC(=O)CC/C=C/CCC(=O)O[C@H]2[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione?
The InChIKey is WVKDNFAROTUEIR-RZNOYIFPSA-N. The full InChI is InChI=1S/C36H48O8/c1-2-3-4-5-8-17-24-39-36-35(42-26-29-20-13-10-14-21-29)34(41-25-28-18-11-9-12-19-28)33-30(43-36)27-40-31(37)22-15-6-7-16-23-32(38)44-33/h6-7,9-14,18-21,30,33-36H,2-5,8,15-17,22-27H2,1H3/b7-6+/t30-,33-,34+,35-,36+/m1/s1.
What are the key properties of (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione?
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione has a molecular weight of 608.77 g/mol, XLogP of 6.84, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione is sourced from PubChem (CID 46933696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).