(2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine

C28H39NO3 — CID 102024016

IUPAC(2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine
SMILESCCOC1=C[C@@H](c2ccccc2)[C@@]2(N3CCC[C@H]3COC)C=C(OCC)[C@@]13CCCC[C@@H]32
InChIInChI=1S/C28H39NO3/c1-4-31-25-18-23(21-12-7-6-8-13-21)28(29-17-11-14-22(29)20-30-3)19-26(32-5-2)27(25)16-10-9-15-24(27)28/h6-8,12-13,18-19,22-24H,4-5,9-11,14-17,20H2,1-3H3/t22-,23-,24-,27+,28-/m0/s1
InChIKeyDMXXUALQMPMPMX-WMBLEVIOSA-N
MW437.62 g/mol
LogP5.66
Rot. Bonds8

About (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine

(2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine (PubChem CID 102024016) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine
PubChem CID102024016
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name(2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine
SMILESCCOC1=C[C@@H](c2ccccc2)[C@@]2(N3CCC[C@H]3COC)C=C(OCC)[C@@]13CCCC[C@@H]32
InChIInChI=1S/C28H39NO3/c1-4-31-25-18-23(21-12-7-6-8-13-21)28(29-17-11-14-22(29)20-30-3)19-26(32-5-2)27(25)16-10-9-15-24(27)28/h6-8,12-13,18-19,22-24H,4-5,9-11,14-17,20H2,1-3H3/t22-,23-,24-,27+,28-/m0/s1
InChIKeyDMXXUALQMPMPMX-WMBLEVIOSA-N
XLogP5.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine (CID 102024016) is (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine is CCOC1=C[C@@H](c2ccccc2)[C@@]2(N3CCC[C@H]3COC)C=C(OCC)[C@@]13CCCC[C@@H]32.
What is the InChIKey of (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is DMXXUALQMPMPMX-WMBLEVIOSA-N. The full InChI is InChI=1S/C28H39NO3/c1-4-31-25-18-23(21-12-7-6-8-13-21)28(29-17-11-14-22(29)20-30-3)19-26(32-5-2)27(25)16-10-9-15-24(27)28/h6-8,12-13,18-19,22-24H,4-5,9-11,14-17,20H2,1-3H3/t22-,23-,24-,27+,28-/m0/s1.
What are the key properties of (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 437.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,6S,7R,8S)-10,11-diethoxy-8-phenyl-7-tricyclo[5.3.2.01,6]dodeca-9,11-dienyl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 102024016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).