(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one

C26H31NO4 — CID 102247405

IUPAC(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
SMILESC[C@@H]([C@@H]1OCC[C@]12OCC[C@@]21OCCC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H31NO4/c1-20(24-26(13-16-29-24)25(14-17-31-26)23(28)12-15-30-25)27(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-11,20,24H,12-19H2,1H3/t20-,24-,25-,26-/m0/s1
InChIKeyRUVUUHBHQMMEJH-CGIBELHQSA-N
MW421.54 g/mol
LogP3.75
Rot. Bonds6

About (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one

(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one (PubChem CID 102247405) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one.

Molecular Properties

Compound Name(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
PubChem CID102247405
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
SMILESC[C@@H]([C@@H]1OCC[C@]12OCC[C@@]21OCCC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H31NO4/c1-20(24-26(13-16-29-24)25(14-17-31-26)23(28)12-15-30-25)27(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-11,20,24H,12-19H2,1H3/t20-,24-,25-,26-/m0/s1
InChIKeyRUVUUHBHQMMEJH-CGIBELHQSA-N
XLogP3.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-trimethylsilyloxypentanoate
CID 10817769
(4S,5S,6S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 10895104
(5S,6S)-6-[(1S)-1-(dibenzylamino)ethyl]-1,7-dioxaspiro[4.4]nonan-4-one
CID 11079055
tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
CID 11215001
ethyl (4S,5S)-5-(dibenzylamino)-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-trimethylsilyloxypentanoate
CID 102121522

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one?
The IUPAC name of (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one (CID 102247405) is (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one.
What is the SMILES notation for (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one?
The canonical SMILES for (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one is C[C@@H]([C@@H]1OCC[C@]12OCC[C@@]21OCCC1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one?
The InChIKey is RUVUUHBHQMMEJH-CGIBELHQSA-N. The full InChI is InChI=1S/C26H31NO4/c1-20(24-26(13-16-29-24)25(14-17-31-26)23(28)12-15-30-25)27(18-21-8-4-2-5-9-21)19-22-10-6-3-7-11-22/h2-11,20,24H,12-19H2,1H3/t20-,24-,25-,26-/m0/s1.
What are the key properties of (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one?
(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one has a molecular weight of 421.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one is sourced from PubChem (CID 102247405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).