1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine

C31H45NO4 — CID 57180669

IUPAC1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine
SMILESC[C@@]12CC3OC4CC(c5ccoc5)[C@@]5(C)CC[C@@H]1[C@@H](CCC2=CC3OCCOCCN1CCCC1)[C@H]45
InChIInChI=1S/C31H45NO4/c1-30-9-7-24-23-6-5-22-17-26(35-16-15-33-14-12-32-10-3-4-11-32)28(19-31(22,24)2)36-27(29(23)30)18-25(30)21-8-13-34-20-21/h8,13,17,20,23-29H,3-7,9-12,14-16,18-19H2,1-2H3/t23-,24-,25?,26?,27?,28?,29-,30-,31+/m1/s1
InChIKeyZYRZIEDRCZSCAM-KQGBPPDHSA-N
MW495.70 g/mol
LogP5.81
Rot. Bonds8

About 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine

1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine (PubChem CID 57180669) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine
PubChem CID57180669
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine
SMILESC[C@@]12CC3OC4CC(c5ccoc5)[C@@]5(C)CC[C@@H]1[C@@H](CCC2=CC3OCCOCCN1CCCC1)[C@H]45
InChIInChI=1S/C31H45NO4/c1-30-9-7-24-23-6-5-22-17-26(35-16-15-33-14-12-32-10-3-4-11-32)28(19-31(22,24)2)36-27(29(23)30)18-25(30)21-8-13-34-20-21/h8,13,17,20,23-29H,3-7,9-12,14-16,18-19H2,1-2H3/t23-,24-,25?,26?,27?,28?,29-,30-,31+/m1/s1
InChIKeyZYRZIEDRCZSCAM-KQGBPPDHSA-N
XLogP5.81
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine (CID 57180669) is 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine is C[C@@]12CC3OC4CC(c5ccoc5)[C@@]5(C)CC[C@@H]1[C@@H](CCC2=CC3OCCOCCN1CCCC1)[C@H]45.
What is the InChIKey of 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine?
The InChIKey is ZYRZIEDRCZSCAM-KQGBPPDHSA-N. The full InChI is InChI=1S/C31H45NO4/c1-30-9-7-24-23-6-5-22-17-26(35-16-15-33-14-12-32-10-3-4-11-32)28(19-31(22,24)2)36-27(29(23)30)18-25(30)21-8-13-34-20-21/h8,13,17,20,23-29H,3-7,9-12,14-16,18-19H2,1-2H3/t23-,24-,25?,26?,27?,28?,29-,30-,31+/m1/s1.
What are the key properties of 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine?
1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine has a molecular weight of 495.70 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine is sourced from PubChem (CID 57180669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).