(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one

C23H27NO3 — CID 11079055

IUPAC(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
SMILESC[C@@H]([C@@H]1OCC[C@]12OCCC2=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H27NO3/c1-18(22-23(13-15-26-22)21(25)12-14-27-23)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,18,22H,12-17H2,1H3/t18-,22-,23+/m0/s1
InChIKeyLZNZIWVBLZCLFY-OFAXGOBFSA-N
MW365.47 g/mol
LogP3.59
Rot. Bonds6

About (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one

(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one (PubChem CID 11079055) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
PubChem CID11079055
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
SMILESC[C@@H]([C@@H]1OCC[C@]12OCCC2=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H27NO3/c1-18(22-23(13-15-26-22)21(25)12-14-27-23)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,18,22H,12-17H2,1H3/t18-,22-,23+/m0/s1
InChIKeyLZNZIWVBLZCLFY-OFAXGOBFSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one with MolForge

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Related Compounds

(2S)-2-[(1S)-1-(dibenzylamino)ethyl]oxolan-3-one
CID 11045089
(4S,5S,6S,7S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,8,14,17-tetraoxatrispiro[4.0.0.47.36.35]heptadecan-11-one
CID 15305040
(6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
CID 134830816
(2S)-2-[(1S)-1-(dibenzylamino)-3-methylbutyl]oxolan-3-one
CID 10473165
(4S,5S,6S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 10895104
(2R)-2-[(1R)-1-(dibenzylamino)ethyl]oxolan-3-one
CID 14965671
2-[1-(Dibenzylamino)-3-methylbutyl]oxolan-3-one
CID 85152818
[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210900
(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 102247405
7-Benzyl-8-methyl-1-oxa-7-azaspiro[4.4]nonan-3-one
CID 164646664

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one?
The IUPAC name of (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one (CID 11079055) is (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one.
What is the SMILES notation for (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one?
The canonical SMILES for (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one is C[C@@H]([C@@H]1OCC[C@]12OCCC2=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one?
The InChIKey is LZNZIWVBLZCLFY-OFAXGOBFSA-N. The full InChI is InChI=1S/C23H27NO3/c1-18(22-23(13-15-26-22)21(25)12-14-27-23)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,18,22H,12-17H2,1H3/t18-,22-,23+/m0/s1.
What are the key properties of (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one?
(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one has a molecular weight of 365.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one is sourced from PubChem (CID 11079055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).