(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane

C23H33NO4 — CID 10916075

IUPAC(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane
SMILESCO[C@]12C[C@@H]3CCC[C@](CCCC4OCCO4)(C1)N3[C@H](c1ccccc1)CO2
InChIInChI=1S/C23H33NO4/c1-25-23-15-19-9-5-11-22(17-23,12-6-10-21-26-13-14-27-21)24(19)20(16-28-23)18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t19-,20-,22-,23-/m0/s1
InChIKeyVYFHJVRGIDXSPY-SQOUVECCSA-N
MW387.52 g/mol
LogP4.03
Rot. Bonds6

About (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane

(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane (PubChem CID 10916075) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane.

Molecular Properties

Compound Name(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane
PubChem CID10916075
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane
SMILESCO[C@]12C[C@@H]3CCC[C@](CCCC4OCCO4)(C1)N3[C@H](c1ccccc1)CO2
InChIInChI=1S/C23H33NO4/c1-25-23-15-19-9-5-11-22(17-23,12-6-10-21-26-13-14-27-21)24(19)20(16-28-23)18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t19-,20-,22-,23-/m0/s1
InChIKeyVYFHJVRGIDXSPY-SQOUVECCSA-N
XLogP4.03
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane?
The IUPAC name of (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane (CID 10916075) is (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane.
What is the SMILES notation for (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane?
The canonical SMILES for (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane is CO[C@]12C[C@@H]3CCC[C@](CCCC4OCCO4)(C1)N3[C@H](c1ccccc1)CO2.
What is the InChIKey of (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane?
The InChIKey is VYFHJVRGIDXSPY-SQOUVECCSA-N. The full InChI is InChI=1S/C23H33NO4/c1-25-23-15-19-9-5-11-22(17-23,12-6-10-21-26-13-14-27-21)24(19)20(16-28-23)18-7-3-2-4-8-18/h2-4,7-8,19-21H,5-6,9-17H2,1H3/t19-,20-,22-,23-/m0/s1.
What are the key properties of (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane?
(1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane has a molecular weight of 387.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,9R)-3-[3-(1,3-dioxolan-2-yl)propyl]-1-methoxy-9-phenyl-11-oxa-8-azatricyclo[5.4.1.03,8]dodecane is sourced from PubChem (CID 10916075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).