[(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium

C25H34NO3+ — CID 23238190

IUPAC[(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H]1O[C@H](O[C@@H](C[NH3+])COc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C25H33NO3/c1-24(2)20-11-12-25(24,3)23-19(20)13-22(29-23)28-17(14-26)15-27-21-10-6-8-16-7-4-5-9-18(16)21/h4-10,17,19-20,22-23H,11-15,26H2,1-3H3/p+1/t17-,19-,20+,22-,23-,25-/m0/s1
InChIKeyHPEPLDKHMRUMKE-HVWVWOKWSA-O
MW396.55 g/mol
LogP4.03
Rot. Bonds6

About [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium

[(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium (PubChem CID 23238190) has the molecular formula C25H34NO3+ and a molecular weight of 396.55 g/mol. Its IUPAC name is [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium.

Molecular Properties

Compound Name[(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium
PubChem CID23238190
Molecular FormulaC25H34NO3+
Molecular Weight396.55 g/mol
Exact Mass396.25
IUPAC Name[(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H]1O[C@H](O[C@@H](C[NH3+])COc3cccc4ccccc34)C[C@@H]21
InChIInChI=1S/C25H33NO3/c1-24(2)20-11-12-25(24,3)23-19(20)13-22(29-23)28-17(14-26)15-27-21-10-6-8-16-7-4-5-9-18(16)21/h4-10,17,19-20,22-23H,11-15,26H2,1-3H3/p+1/t17-,19-,20+,22-,23-,25-/m0/s1
InChIKeyHPEPLDKHMRUMKE-HVWVWOKWSA-O
XLogP4.03
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium?
The IUPAC name of [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium (CID 23238190) is [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium.
What is the SMILES notation for [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium?
The canonical SMILES for [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium is CC1(C)[C@@H]2CC[C@@]1(C)[C@H]1O[C@H](O[C@@H](C[NH3+])COc3cccc4ccccc34)C[C@@H]21.
What is the InChIKey of [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium?
The InChIKey is HPEPLDKHMRUMKE-HVWVWOKWSA-O. The full InChI is InChI=1S/C25H33NO3/c1-24(2)20-11-12-25(24,3)23-19(20)13-22(29-23)28-17(14-26)15-27-21-10-6-8-16-7-4-5-9-18(16)21/h4-10,17,19-20,22-23H,11-15,26H2,1-3H3/p+1/t17-,19-,20+,22-,23-,25-/m0/s1.
What are the key properties of [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium?
[(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium has a molecular weight of 396.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-naphthalen-1-yloxy-2-[[(1R,2S,4R,6S,7R)-1,10,10-trimethyl-3-oxatricyclo[5.2.1.02,6]decan-4-yl]oxy]propyl]azanium is sourced from PubChem (CID 23238190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).